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

C29H28N4O5S — CID 98367935

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

(4R)-5-cyano-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 98367935) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is (4R)-5-cyano-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-5-cyano-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98367935
• Molecular Formula: C29H28N4O5S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.18
• IUPAC Name: (4R)-5-cyano-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C(C(=O)Nc3cccc(C)c3)=C(C)N2)c1
• InChI: InChI=1S/C29H28N4O5S/c1-17-7-5-8-19(13-17)32-28(35)26-18(2)31-29(21(15-30)27(26)24-9-6-12-38-24)39-16-25(34)33-22-14-20(36-3)10-11-23(22)37-4/h5-14,27,31H,16H2,1-4H3,(H,32,35)(H,33,34)/t27-/m1/s1
• InChIKey: BMQMPYWBMXNVLX-HHHXNRCGSA-N
• XLogP: 5.31
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R)-5-cyano-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide (CID 98367935) is (4R)-5-cyano-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4R)-5-cyano-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide is COc1ccc(OC)c(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C(C(=O)Nc3cccc(C)c3)=C(C)N2)c1.

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

The InChIKey is BMQMPYWBMXNVLX-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-17-7-5-8-19(13-17)32-28(35)26-18(2)31-29(21(15-30)27(26)24-9-6-12-38-24)39-16-25(34)33-22-14-20(36-3)10-11-23(22)37-4/h5-14,27,31H,16H2,1-4H3,(H,32,35)(H,33,34)/t27-/m1/s1.

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

(4R)-5-cyano-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 544.63 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-cyano-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98367935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).