(4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide

C34H27ClN4O4S — CID 98367919

About (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide

(4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 98367919) has the molecular formula C34H27ClN4O4S and a molecular weight of 623.13 g/mol. Its IUPAC name is (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98367919
• Molecular Formula: C34H27ClN4O4S
• Molecular Weight: 623.13 g/mol
• Exact Mass: 622.14
• IUPAC Name: (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)N1
• InChI: InChI=1S/C34H27ClN4O4S/c1-20-8-6-11-24(16-20)38-33(42)30-21(2)37-34(26(18-36)31(30)28-12-7-15-43-28)44-19-29(40)39-27-14-13-23(35)17-25(27)32(41)22-9-4-3-5-10-22/h3-17,31,37H,19H2,1-2H3,(H,38,42)(H,39,40)/t31-/m0/s1
• InChIKey: QBQSWESQZNCCNY-HKBQPEDESA-N
• XLogP: 7.18
• TPSA: 124.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.13
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide (CID 98367919) is (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)N1.

What is the InChIKey of (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide?

The InChIKey is QBQSWESQZNCCNY-HKBQPEDESA-N. The full InChI is InChI=1S/C34H27ClN4O4S/c1-20-8-6-11-24(16-20)38-33(42)30-21(2)37-34(26(18-36)31(30)28-12-7-15-43-28)44-19-29(40)39-27-14-13-23(35)17-25(27)32(41)22-9-4-3-5-10-22/h3-17,31,37H,19H2,1-2H3,(H,38,42)(H,39,40)/t31-/m0/s1.

What are the key properties of (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide?

(4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 623.13 g/mol, XLogP of 7.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98367919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).