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CAS 217099-44-0 2-Thiophenecarboxylic acid 2-(aminoiminomethyl)benzo[b]thiophen-6-yl ester methanesulfonate (1:1) molecular structure lightbox
CAS RN: 217099-44-0

2-Thiophenecarboxylic acid 2-(aminoiminomethyl)benzo[b]thiophen-6-yl ester methanesulfonate (1:1)

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251205 5mg / 10mg / 50mg Out of stock 5-7 business days Inquiry
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Batchno.20250205 100mg In stock Shanghai Inquiry
Batchno.20250719 10mg In stock Shanghai Inquiry
Batchno.20250104 250mg In stock Shanghai Inquiry
Batchno.20250128 25mg In stock Shanghai Inquiry
Batchno.20260114 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS217099-44-0
  • Purity/Analytical Methods: >99.0%
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217099-44-0 / (2-carbamimidoyl-1-benzothiophen-6-yl) thiophene-2-carboxylate;methanesulfonic acid

Standard CAS: 217099-44-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217099-44-0
Multi CAS
No
Molecular Formula
C15H14N2O5S3
Molecular Weight
398.500000
Exact Mass
398.006485
SMILES
CS(=O)(=O)O.C1=CSC(=C1)C(=O)OC2=CC3=C(C=C2)C=C(S3)C(=N)N
InChI
InChI=1S/C14H10N2O2S2.CH4O3S/c15-13(16)12-6-8-3-4-9(7-11(8)20-12)18-14(17)10-2-1-5-19-10;1-5(2,3)4/h1-7H,(H3,15,16);1H3,(H,2,3,4)
InChIKey
MCPAUXMAIOICMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
14
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
99.59
TPSA
130.54

LogP / Solubility

WLOGP
2.97
MLOGP
2.64
XLogP3
2.97
Consensus LogP
2.86
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

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

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