(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide

C28H23N5O4S — CID 98368301

About (4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide

(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98368301) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is (4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98368301
• Molecular Formula: C28H23N5O4S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.15
• IUPAC Name: (4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)C(C#N)=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)N1
• InChI: InChI=1S/C28H23N5O4S/c1-18-25(27(35)32-20-10-6-3-7-11-20)26(19-8-4-2-5-9-19)23(16-29)28(30-18)38-17-24(34)31-21-12-14-22(15-13-21)33(36)37/h2-15,26,30H,17H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1
• InChIKey: ILRCBGIFQODZMT-SANMLTNESA-N
• XLogP: 5.30
• TPSA: 137.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide (CID 98368301) is (4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)C(C#N)=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)N1.

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

The InChIKey is ILRCBGIFQODZMT-SANMLTNESA-N. The full InChI is InChI=1S/C28H23N5O4S/c1-18-25(27(35)32-20-10-6-3-7-11-20)26(19-8-4-2-5-9-19)23(16-29)28(30-18)38-17-24(34)31-21-12-14-22(15-13-21)33(36)37/h2-15,26,30H,17H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1.

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

(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98368301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).