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CAS 2098490-06-1 2-(2-Bromo-2,2-difluoroacetamido)-N-(o-tolyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide molecular structure lightbox
CAS RN: 2098490-06-1

2-(2-Bromo-2,2-difluoroacetamido)-N-(o-tolyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

Product Availability

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250211 100mg In stock Shanghai Inquiry
Batchno.20250619 10mg In stock Shanghai Inquiry
Batchno.20250505 1mg In stock Shanghai Inquiry
Batchno.20250418 25mg In stock Shanghai Inquiry
Batchno.20260212 50mg In stock Shanghai Inquiry
Batchno.20251130 5mg In stock Shanghai Inquiry
  • Product code: SSC-099759
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.025g, 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 9
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2098490-06-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.025g -- 5 In Stock Beijing Inquiry
0.05g -- 5 In Stock Shanghai Inquiry
0.1g -- 5 In Stock Hong Kong Inquiry
0.25g -- 5 In Stock Beijing Inquiry
0.025g >95% 1 In Stock Shenzhen Inquiry
0.05g >95% 1 In Stock Hong Kong Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
1g -- 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry

2098490-06-1 / 2-[(2-bromo-2,2-difluoroacetyl)amino]-N-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[(2-Bromo-2,2-difluoroacetyl)amino]-5,6,7,8-tetrahydro-N-(2-methylphenyl)-4H-cyclohepta[b]thiophene-3-carboxamide | 2-((2-Bromo-2,2-difluoroacetyl)amino)-5,6,7,8-tetrahydro-N-(2-methylphenyl)-4H-cyclohepta(b)thiophene-3-carboxamide | RefChem:249212

Standard CAS: 2098490-06-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2098490-06-1
Multi CAS
No
Molecular Formula
BC19H19N2O2Rf2S
Molecular Weight
457.300000
Exact Mass
456.031870
SMILES
CC1=CC=CC=C1NC(=O)C2=C(SC3=C2CCCCC3)NC(=O)C(F)(F)Br
InChI
InChI=1S/C19H19BrF2N2O2S/c1-11-7-5-6-9-13(11)23-16(25)15-12-8-3-2-4-10-14(12)27-17(15)24-18(26)19(20,21)22/h5-7,9H,2-4,8,10H2,1H3,(H,23,25)(H,24,26)
InChIKey
VLFFBQAZZDJCHK-UHFFFAOYSA-N
Synonyms
2-[(2-Bromo-2,2-difluoroacetyl)amino]-5,6,7,8-tetrahydro-N-(2-methylphenyl)-4H-cyclohepta[b]thiophene-3-carboxamide 2-((2-Bromo-2,2-difluoroacetyl)amino)-5,6,7,8-tetrahydro-N-(2-methylphenyl)-4H-cyclohepta(b)thiophene-3-carboxamide RefChem:249212 2-(2-Bromo-2,2-difluoroacetamido)-N-(o-tolyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide TMinh-23

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
11
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
107.21
TPSA
58.2

LogP / Solubility

WLOGP
5.5
MLOGP
4.87
XLogP3
6.2
Consensus LogP
5.52
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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