(4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide

C30H26ClN3O4S — CID 6959752

About (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide

(4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide (PubChem CID 6959752) has the molecular formula C30H26ClN3O4S and a molecular weight of 560.08 g/mol. Its IUPAC name is (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide
• PubChem CID: 6959752
• Molecular Formula: C30H26ClN3O4S
• Molecular Weight: 560.08 g/mol
• Exact Mass: 559.13
• IUPAC Name: (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide
• SMILES: COc1ccc(C(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)C(C(=O)Nc3ccccc3OC)C(C)=N2)cc1
• InChI: InChI=1S/C30H26ClN3O4S/c1-18-27(29(36)34-24-10-6-7-11-26(24)38-3)28(21-8-4-5-9-23(21)31)22(16-32)30(33-18)39-17-25(35)19-12-14-20(37-2)15-13-19/h4-15,27-28H,17H2,1-3H3,(H,34,36)/t27?,28-/m0/s1
• InChIKey: QOXPQRBVCPAWFJ-CPRJBALCSA-N
• XLogP: 6.52
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.08
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide?

The IUPAC name of (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide (CID 6959752) is (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide?

The canonical SMILES for (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide is COc1ccc(C(=O)CSC2=C(C#N)[C@H](c3ccccc3Cl)C(C(=O)Nc3ccccc3OC)C(C)=N2)cc1.

What is the InChIKey of (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide?

The InChIKey is QOXPQRBVCPAWFJ-CPRJBALCSA-N. The full InChI is InChI=1S/C30H26ClN3O4S/c1-18-27(29(36)34-24-10-6-7-11-26(24)38-3)28(21-8-4-5-9-23(21)31)22(16-32)30(33-18)39-17-25(35)19-12-14-20(37-2)15-13-19/h4-15,27-28H,17H2,1-3H3,(H,34,36)/t27?,28-/m0/s1.

What are the key properties of (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide?

(4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide has a molecular weight of 560.08 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 6959752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).