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

C26H20ClN3O2S2 — CID 1133750

IUPAC(4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)c2cccs2)N1
InChIInChI=1S/C26H20ClN3O2S2/c1-16-23(25(32)30-17-8-3-2-4-9-17)24(18-10-5-6-11-20(18)27)19(14-28)26(29-16)34-15-21(31)22-12-7-13-33-22/h2-13,24,29H,15H2,1H3,(H,30,32)/t24-/m1/s1
InChIKeyVINSMCFJBUUORR-XMMPIXPASA-N
MW506.05 g/mol
LogP6.35
Rot. Bonds7

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

(4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 1133750) has the molecular formula C26H20ClN3O2S2 and a molecular weight of 506.05 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID1133750
Molecular FormulaC26H20ClN3O2S2
Molecular Weight506.05 g/mol
Exact Mass505.07
IUPAC Name(4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)c2cccs2)N1
InChIInChI=1S/C26H20ClN3O2S2/c1-16-23(25(32)30-17-8-3-2-4-9-17)24(18-10-5-6-11-20(18)27)19(14-28)26(29-16)34-15-21(31)22-12-7-13-33-22/h2-13,24,29H,15H2,1H3,(H,30,32)/t24-/m1/s1
InChIKeyVINSMCFJBUUORR-XMMPIXPASA-N
XLogP6.35
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide with MolForge

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Related Compounds

(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
(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98368105
(4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368017
(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 28717769
(4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98367851
(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98367989
(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368072
(4S)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 98367863
methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 98158824
methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368328
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (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) is (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)c2cccs2)N1.
What is the InChIKey of (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is VINSMCFJBUUORR-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20ClN3O2S2/c1-16-23(25(32)30-17-8-3-2-4-9-17)24(18-10-5-6-11-20(18)27)19(14-28)26(29-16)34-15-21(31)22-12-7-13-33-22/h2-13,24,29H,15H2,1H3,(H,30,32)/t24-/m1/s1.
What are the key properties of (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
(4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 506.05 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 1133750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).