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

C28H24N4O4S — CID 23855967

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

5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 23855967) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 23855967
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)C(C#N)=C(SCC(=O)c2ccc(O)c(O)c2)N1
• InChI: InChI=1S/C28H24N4O4S/c1-16-6-3-4-8-21(16)32-27(36)25-17(2)31-28(20(13-29)26(25)19-7-5-11-30-14-19)37-15-24(35)18-9-10-22(33)23(34)12-18/h3-12,14,26,31,33-34H,15H2,1-2H3,(H,32,36)
• InChIKey: MTDICKHICHWTBX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 135.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide (CID 23855967) is 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)C(C#N)=C(SCC(=O)c2ccc(O)c(O)c2)N1.

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

The InChIKey is MTDICKHICHWTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-16-6-3-4-8-21(16)32-27(36)25-17(2)31-28(20(13-29)26(25)19-7-5-11-30-14-19)37-15-24(35)18-9-10-22(33)23(34)12-18/h3-12,14,26,31,33-34H,15H2,1-2H3,(H,32,36).

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

5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 23855967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).