(4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide

C23H23N3O2S2 — CID 51452524

IUPAC(4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](C(C)C)C(C#N)=C(SCC(=O)c2cccs2)N1
InChIInChI=1S/C23H23N3O2S2/c1-14(2)20-17(12-24)23(30-13-18(27)19-10-7-11-29-19)25-15(3)21(20)22(28)26-16-8-5-4-6-9-16/h4-11,14,20,25H,13H2,1-3H3,(H,26,28)/t20-/m1/s1
InChIKeyPUTUQHGGAUMUSS-HXUWFJFHSA-N
MW437.59 g/mol
LogP5.19
Rot. Bonds7

About (4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide

(4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 51452524) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide
PubChem CID51452524
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC Name(4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](C(C)C)C(C#N)=C(SCC(=O)c2cccs2)N1
InChIInChI=1S/C23H23N3O2S2/c1-14(2)20-17(12-24)23(30-13-18(27)19-10-7-11-29-19)25-15(3)21(20)22(28)26-16-8-5-4-6-9-16/h4-11,14,20,25H,13H2,1-3H3,(H,26,28)/t20-/m1/s1
InChIKeyPUTUQHGGAUMUSS-HXUWFJFHSA-N
XLogP5.19
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1133750
methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613
6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2835601
(4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1418653
(4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1391291
ethyl N-[2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]carbamate
CID 11838553
5-cyano-6-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 59319519
(4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 51418827
5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2841465
(4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1396967
5-cyano-2-methyl-6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 59319596
ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 29093597

Frequently Asked Questions

What is the IUPAC name of (4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide (CID 51452524) is (4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](C(C)C)C(C#N)=C(SCC(=O)c2cccs2)N1.
What is the InChIKey of (4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is PUTUQHGGAUMUSS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-14(2)20-17(12-24)23(30-13-18(27)19-10-7-11-29-19)25-15(3)21(20)22(28)26-16-8-5-4-6-9-16/h4-11,14,20,25H,13H2,1-3H3,(H,26,28)/t20-/m1/s1.
What are the key properties of (4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide?
(4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 437.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-4-propan-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 51452524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).