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

C28H21Cl3N4O2S — CID 98368072

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

(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98368072) has the molecular formula C28H21Cl3N4O2S and a molecular weight of 583.93 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98368072
• Molecular Formula: C28H21Cl3N4O2S
• Molecular Weight: 583.93 g/mol
• Exact Mass: 582.05
• IUPAC Name: (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2cc(Cl)ccc2Cl)N1
• InChI: InChI=1S/C28H21Cl3N4O2S/c1-16-25(27(37)34-18-7-3-2-4-8-18)26(19-9-5-6-10-21(19)30)20(14-32)28(33-16)38-15-24(36)35-23-13-17(29)11-12-22(23)31/h2-13,26,33H,15H2,1H3,(H,34,37)(H,35,36)/t26-/m1/s1
• InChIKey: ZREKQMSFJQZRGX-AREMUKBSSA-N
• XLogP: 7.35
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.93
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

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

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

The canonical SMILES for (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2cc(Cl)ccc2Cl)N1.

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

The InChIKey is ZREKQMSFJQZRGX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H21Cl3N4O2S/c1-16-25(27(37)34-18-7-3-2-4-8-18)26(19-9-5-6-10-21(19)30)20(14-32)28(33-16)38-15-24(36)35-23-13-17(29)11-12-22(23)31/h2-13,26,33H,15H2,1H3,(H,34,37)(H,35,36)/t26-/m1/s1.

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

(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 583.93 g/mol, XLogP of 7.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98368072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).