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

C30H26ClN5O3S — CID 98368017

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

(4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98368017) has the molecular formula C30H26ClN5O3S and a molecular weight of 572.09 g/mol. Its IUPAC name is (4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98368017
• Molecular Formula: C30H26ClN5O3S
• Molecular Weight: 572.09 g/mol
• Exact Mass: 571.14
• IUPAC Name: (4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3Cl)C(C(=O)Nc3ccccc3)=C(C)N2)cc1
• InChI: InChI=1S/C30H26ClN5O3S/c1-18-27(29(39)36-20-8-4-3-5-9-20)28(23-10-6-7-11-25(23)31)24(16-32)30(33-18)40-17-26(38)35-22-14-12-21(13-15-22)34-19(2)37/h3-15,28,33H,17H2,1-2H3,(H,34,37)(H,35,38)(H,36,39)/t28-/m1/s1
• InChIKey: HQIVUARAXMEJNC-MUUNZHRXSA-N
• XLogP: 6.00
• TPSA: 123.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.09
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 98368017) is (4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CC(=O)Nc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3Cl)C(C(=O)Nc3ccccc3)=C(C)N2)cc1.

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

The InChIKey is HQIVUARAXMEJNC-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H26ClN5O3S/c1-18-27(29(39)36-20-8-4-3-5-9-20)28(23-10-6-7-11-25(23)31)24(16-32)30(33-18)40-17-26(38)35-22-14-12-21(13-15-22)34-19(2)37/h3-15,28,33H,17H2,1-2H3,(H,34,37)(H,35,38)(H,36,39)/t28-/m1/s1.

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

(4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 572.09 g/mol, XLogP of 6.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98368017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).