(3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide

C19H20ClN3OS — CID 68636696

IUPAC(3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide
SMILESCc1cccc([C@@H](C)CC(=O)Nc2sc3c(c2C#N)CCNC3)c1Cl
InChIInChI=1S/C19H20ClN3OS/c1-11-4-3-5-13(18(11)20)12(2)8-17(24)23-19-15(9-21)14-6-7-22-10-16(14)25-19/h3-5,12,22H,6-8,10H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyCGXUGWKVMCFTKV-LBPRGKRZSA-N
MW373.91 g/mol
LogP4.36
Rot. Bonds4

About (3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide

(3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide (PubChem CID 68636696) has the molecular formula C19H20ClN3OS and a molecular weight of 373.91 g/mol. Its IUPAC name is (3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide.

Molecular Properties

Compound Name(3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide
PubChem CID68636696
Molecular FormulaC19H20ClN3OS
Molecular Weight373.91 g/mol
Exact Mass373.10
IUPAC Name(3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide
SMILESCc1cccc([C@@H](C)CC(=O)Nc2sc3c(c2C#N)CCNC3)c1Cl
InChIInChI=1S/C19H20ClN3OS/c1-11-4-3-5-13(18(11)20)12(2)8-17(24)23-19-15(9-21)14-6-7-22-10-16(14)25-19/h3-5,12,22H,6-8,10H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyCGXUGWKVMCFTKV-LBPRGKRZSA-N
XLogP4.36
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide
CID 68636774
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide
CID 68636771
(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide
CID 68636426
3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)prop-2-enamide
CID 68611412
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-methylbenzamide
CID 43430839
3-(3-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)propanamide
CID 68634738
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)but-3-ynamide
CID 114028602
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1-ethylpyrrole-2-carboxamide
CID 43638963
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-thiophen-2-ylpropanamide
CID 68636768
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-pyridin-3-ylacetamide
CID 62688841
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-fluorobenzamide
CID 43430836
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-pyridin-2-ylacetamide
CID 43599763

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide?
The IUPAC name of (3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide (CID 68636696) is (3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide.
What is the SMILES notation for (3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide?
The canonical SMILES for (3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide is Cc1cccc([C@@H](C)CC(=O)Nc2sc3c(c2C#N)CCNC3)c1Cl.
What is the InChIKey of (3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide?
The InChIKey is CGXUGWKVMCFTKV-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClN3OS/c1-11-4-3-5-13(18(11)20)12(2)8-17(24)23-19-15(9-21)14-6-7-22-10-16(14)25-19/h3-5,12,22H,6-8,10H2,1-2H3,(H,23,24)/t12-/m0/s1.
What are the key properties of (3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide?
(3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide has a molecular weight of 373.91 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide is sourced from PubChem (CID 68636696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).