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CAS 1001020-08-1 2-AMINO-3-CARBAMOYL-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRIDINE-6-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 1001020-08-1

2-AMINO-3-CARBAMOYL-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRIDINE-6-CARBOXYLIC ACID TERT-BUTYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251130 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-000432
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1001020-08-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1001020-08-1 / tert-butyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

1001020-08-1 | tert-Butyl 2-amino-3-carbamoyl-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate | 2-Amino-3-carbamoyl-4,7-dihydro-5H-thieno[2,3-c]pyridine-6-carboxylic acid tert-Butyl ester

Standard CAS: 1001020-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001020-08-1
Multi CAS
No
Molecular Formula
C13H19N3O3S
Molecular Weight
297.380000
Exact Mass
297.114713
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)SC(=C2C(=O)N)N
InChI
InChI=1S/C13H19N3O3S/c1-13(2,3)19-12(18)16-5-4-7-8(6-16)20-11(15)9(7)10(14)17/h4-6,15H2,1-3H3,(H2,14,17)
InChIKey
RITBMKDFXNCZCM-UHFFFAOYSA-N
Synonyms
1001020-08-1 tert-Butyl 2-amino-3-carbamoyl-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate 2-Amino-3-carbamoyl-4,7-dihydro-5H-thieno[2,3-c]pyridine-6-carboxylic acid tert-Butyl ester 2-AMINO-6-BOC-3-CARBAMOYL-4,5-DIHYDROTHIENO[2,3-C]PYRIDINE MFCD11108853

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.6
TPSA
98.65

LogP / Solubility

WLOGP
1.72
MLOGP
1.53
XLogP3
1.4
Consensus LogP
1.55
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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