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

C31H32N4O3S — CID 98368120

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

(4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2,4,6-trimethylphenyl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 98368120) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2,4,6-trimethylphenyl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2,4,6-trimethylphenyl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98368120
• Molecular Formula: C31H32N4O3S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.22
• IUPAC Name: (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2,4,6-trimethylphenyl)-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2c(C)cc(C)cc2C)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cc(C)ccc2C)N1
• InChI: InChI=1S/C31H32N4O3S/c1-17-9-10-19(3)24(14-17)34-26(36)16-39-31-23(15-32)28(25-8-7-11-38-25)27(22(6)33-31)30(37)35-29-20(4)12-18(2)13-21(29)5/h7-14,28,33H,16H2,1-6H3,(H,34,36)(H,35,37)/t28-/m1/s1
• InChIKey: WJEAWBOZGORXJU-MUUNZHRXSA-N
• XLogP: 6.53
• TPSA: 107.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2,4,6-trimethylphenyl)-1,4-dihydropyridine-3-carboxamide (CID 98368120) is (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2,4,6-trimethylphenyl)-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2,4,6-trimethylphenyl)-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2c(C)cc(C)cc2C)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cc(C)ccc2C)N1.

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

The InChIKey is WJEAWBOZGORXJU-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-17-9-10-19(3)24(14-17)34-26(36)16-39-31-23(15-32)28(25-8-7-11-38-25)27(22(6)33-31)30(37)35-29-20(4)12-18(2)13-21(29)5/h7-14,28,33H,16H2,1-6H3,(H,34,36)(H,35,37)/t28-/m1/s1.

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

(4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2,4,6-trimethylphenyl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2,4,6-trimethylphenyl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98368120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).