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

C27H24N4O2S2 — CID 59319543

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

5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 59319543) has the molecular formula C27H24N4O2S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 59319543
• Molecular Formula: C27H24N4O2S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.13
• IUPAC Name: 5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccsc2)C(C#N)=C(SCC(=O)Nc2ccccc2C)N1
• InChI: InChI=1S/C27H24N4O2S2/c1-17-8-6-7-11-22(17)31-23(32)16-35-27-21(14-28)25(19-12-13-34-15-19)24(18(2)29-27)26(33)30-20-9-4-3-5-10-20/h3-13,15,25,29H,16H2,1-2H3,(H,30,33)(H,31,32)
• InChIKey: HZFGSPUTNKRYKW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide (CID 59319543) is 5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccsc2)C(C#N)=C(SCC(=O)Nc2ccccc2C)N1.

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

The InChIKey is HZFGSPUTNKRYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S2/c1-17-8-6-7-11-22(17)31-23(32)16-35-27-21(14-28)25(19-12-13-34-15-19)24(18(2)29-27)26(33)30-20-9-4-3-5-10-20/h3-13,15,25,29H,16H2,1-2H3,(H,30,33)(H,31,32).

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

5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 59319543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).