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

C27H23ClN4O3S — CID 51451773

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

(4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 51451773) has the molecular formula C27H23ClN4O3S and a molecular weight of 519.03 g/mol. Its IUPAC name is (4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 51451773
• Molecular Formula: C27H23ClN4O3S
• Molecular Weight: 519.03 g/mol
• Exact Mass: 518.12
• IUPAC Name: (4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2)N1
• InChI: InChI=1S/C27H23ClN4O3S/c1-16-7-3-4-10-21(16)32-26(34)24-17(2)30-27(20(14-29)25(24)22-11-6-12-35-22)36-15-23(33)31-19-9-5-8-18(28)13-19/h3-13,25,30H,15H2,1-2H3,(H,31,33)(H,32,34)/t25-/m1/s1
• InChIKey: JJAPFYHEFXTGAI-RUZDIDTESA-N
• XLogP: 5.95
• TPSA: 107.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.03
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide (CID 51451773) is (4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2)N1.

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

The InChIKey is JJAPFYHEFXTGAI-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23ClN4O3S/c1-16-7-3-4-10-21(16)32-26(34)24-17(2)30-27(20(14-29)25(24)22-11-6-12-35-22)36-15-23(33)31-19-9-5-8-18(28)13-19/h3-13,25,30H,15H2,1-2H3,(H,31,33)(H,32,34)/t25-/m1/s1.

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

(4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 519.03 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 51451773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).