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CAS 221316-61-6 Methyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate molecular structure lightbox
CAS RN: 221316-61-6

Methyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250621 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS221316-61-6
  • Purity/Analytical Methods: >99.0%
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221316-61-6 / methyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate

Standard CAS: 221316-61-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221316-61-6
Multi CAS
No
Molecular Formula
C9H11NO2S
Molecular Weight
197.260000
Exact Mass
197.051050
SMILES
COC(=O)C1=CC2=C(S1)CCNC2
InChI
InChI=1S/C9H11NO2S/c1-12-9(11)8-4-6-5-10-3-2-7(6)13-8/h4,10H,2-3,5H2,1H3
InChIKey
OJCNUBLGCOYAOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.07
TPSA
38.33

LogP / Solubility

WLOGP
1.18
MLOGP
1.04
XLogP3
1.2
Consensus LogP
1.14
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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