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

C28H26N4O3S2 — CID 98135146

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

(4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98135146) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is (4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98135146
• Molecular Formula: C28H26N4O3S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.14
• IUPAC Name: (4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• SMILES: COc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3cccs3)C(C(=O)Nc3ccccc3C)=C(C)N2)cc1
• InChI: InChI=1S/C28H26N4O3S2/c1-17-7-4-5-8-22(17)32-27(34)25-18(2)30-28(21(15-29)26(25)23-9-6-14-36-23)37-16-24(33)31-19-10-12-20(35-3)13-11-19/h4-14,26,30H,16H2,1-3H3,(H,31,33)(H,32,34)/t26-/m1/s1
• InChIKey: AEPTVRRUCYRWOJ-AREMUKBSSA-N
• XLogP: 5.77
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 98135146) is (4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is COc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3cccs3)C(C(=O)Nc3ccccc3C)=C(C)N2)cc1.

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

The InChIKey is AEPTVRRUCYRWOJ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-17-7-4-5-8-22(17)32-27(34)25-18(2)30-28(21(15-29)26(25)23-9-6-14-36-23)37-16-24(33)31-19-10-12-20(35-3)13-11-19/h4-14,26,30H,16H2,1-3H3,(H,31,33)(H,32,34)/t26-/m1/s1.

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

(4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98135146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).