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

C20H23N3OS — CID 68636774

IUPAC(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide
SMILESCc1cccc([C@@H](C)CC(=O)Nc2sc3c(c2C#N)CCNC3)c1C
InChIInChI=1S/C20H23N3OS/c1-12-5-4-6-15(14(12)3)13(2)9-19(24)23-20-17(10-21)16-7-8-22-11-18(16)25-20/h4-6,13,22H,7-9,11H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyNXXAAKYHEQJLOL-ZDUSSCGKSA-N
MW353.49 g/mol
LogP4.01
Rot. Bonds4

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

(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide (PubChem CID 68636774) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide.

Molecular Properties

Compound Name(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide
PubChem CID68636774
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide
SMILESCc1cccc([C@@H](C)CC(=O)Nc2sc3c(c2C#N)CCNC3)c1C
InChIInChI=1S/C20H23N3OS/c1-12-5-4-6-15(14(12)3)13(2)9-19(24)23-20-17(10-21)16-7-8-22-11-18(16)25-20/h4-6,13,22H,7-9,11H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyNXXAAKYHEQJLOL-ZDUSSCGKSA-N
XLogP4.01
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide
CID 68636771
(3S)-3-(2-chloro-3-methylphenyl)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)butanamide
CID 68636696
(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide
CID 68636426
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-methylbenzamide
CID 43430839
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
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)-3-thiophen-2-ylpropanamide
CID 68636768
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-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)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide?
The IUPAC name of (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide (CID 68636774) is (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide.
What is the SMILES notation for (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide?
The canonical SMILES for (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide is Cc1cccc([C@@H](C)CC(=O)Nc2sc3c(c2C#N)CCNC3)c1C.
What is the InChIKey of (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide?
The InChIKey is NXXAAKYHEQJLOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-12-5-4-6-15(14(12)3)13(2)9-19(24)23-20-17(10-21)16-7-8-22-11-18(16)25-20/h4-6,13,22H,7-9,11H2,1-3H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide?
(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide has a molecular weight of 353.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(2,3-dimethylphenyl)butanamide is sourced from PubChem (CID 68636774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).