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

C32H32N4O3S — CID 2066255

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

(4S)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 2066255) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is (4S)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 2066255
• Molecular Formula: C32H32N4O3S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.22
• IUPAC Name: (4S)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(C)cc3C)NC(C)=C2C(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C32H32N4O3S/c1-5-39-25-14-12-23(13-15-25)30-26(18-33)32(40-19-28(37)36-27-16-11-20(2)17-21(27)3)34-22(4)29(30)31(38)35-24-9-7-6-8-10-24/h6-17,30,34H,5,19H2,1-4H3,(H,35,38)(H,36,37)/t30-/m1/s1
• InChIKey: KWKRCHBERKSLDZ-SSEXGKCCSA-N
• XLogP: 6.41
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 2066255) is (4S)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4S)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(C)cc3C)NC(C)=C2C(=O)Nc2ccccc2)cc1.

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

The InChIKey is KWKRCHBERKSLDZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-5-39-25-14-12-23(13-15-25)30-26(18-33)32(40-19-28(37)36-27-16-11-20(2)17-21(27)3)34-22(4)29(30)31(38)35-24-9-7-6-8-10-24/h6-17,30,34H,5,19H2,1-4H3,(H,35,38)(H,36,37)/t30-/m1/s1.

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

(4S)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 2066255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).