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

C29H28N4O4S — CID 98367812

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

(4S)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98367812) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is (4S)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98367812
• Molecular Formula: C29H28N4O4S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.18
• IUPAC Name: (4S)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CCc1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccco2)C(C(=O)Nc2ccccc2OC)=C(C)N1
• InChI: InChI=1S/C29H28N4O4S/c1-4-19-10-5-6-11-21(19)32-25(34)17-38-29-20(16-30)27(24-14-9-15-37-24)26(18(2)31-29)28(35)33-22-12-7-8-13-23(22)36-3/h5-15,27,31H,4,17H2,1-3H3,(H,32,34)(H,33,35)/t27-/m0/s1
• InChIKey: IEVXMXHVHZLABH-MHZLTWQESA-N
• XLogP: 5.56
• TPSA: 116.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 98367812) is (4S)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4S)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is CCc1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccco2)C(C(=O)Nc2ccccc2OC)=C(C)N1.

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

The InChIKey is IEVXMXHVHZLABH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-4-19-10-5-6-11-21(19)32-25(34)17-38-29-20(16-30)27(24-14-9-15-37-24)26(18(2)31-29)28(35)33-22-12-7-8-13-23(22)36-3/h5-15,27,31H,4,17H2,1-3H3,(H,32,34)(H,33,35)/t27-/m0/s1.

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

(4S)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98367812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).