(4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide

C30H28N4O2S — CID 28559711

About (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide

(4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 28559711) has the molecular formula C30H28N4O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 28559711
• Molecular Formula: C30H28N4O2S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.19
• IUPAC Name: (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)C(C#N)=C(SCC(=O)Nc2cc(C)ccc2C)N1
• InChI: InChI=1S/C30H28N4O2S/c1-19-14-15-20(2)25(16-19)34-26(35)18-37-30-24(17-31)28(22-10-6-4-7-11-22)27(21(3)32-30)29(36)33-23-12-8-5-9-13-23/h4-16,28,32H,18H2,1-3H3,(H,33,36)(H,34,35)/t28-/m1/s1
• InChIKey: WSAOWYCVAZWTKD-MUUNZHRXSA-N
• XLogP: 6.01
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide (CID 28559711) is (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)C(C#N)=C(SCC(=O)Nc2cc(C)ccc2C)N1.

What is the InChIKey of (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide?

The InChIKey is WSAOWYCVAZWTKD-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H28N4O2S/c1-19-14-15-20(2)25(16-19)34-26(35)18-37-30-24(17-31)28(22-10-6-4-7-11-22)27(21(3)32-30)29(36)33-23-12-8-5-9-13-23/h4-16,28,32H,18H2,1-3H3,(H,33,36)(H,34,35)/t28-/m1/s1.

What are the key properties of (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide?

(4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 508.65 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 28559711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).