benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate

C29H23ClN4O5S — CID 98367964

About benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate

benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98367964) has the molecular formula C29H23ClN4O5S and a molecular weight of 575.05 g/mol. Its IUPAC name is benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98367964
• Molecular Formula: C29H23ClN4O5S
• Molecular Weight: 575.05 g/mol
• Exact Mass: 574.11
• IUPAC Name: benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)N1
• InChI: InChI=1S/C29H23ClN4O5S/c1-18-26(29(36)39-16-19-7-3-2-4-8-19)27(22-9-5-6-10-24(22)30)23(15-31)28(32-18)40-17-25(35)33-20-11-13-21(14-12-20)34(37)38/h2-14,27,32H,16-17H2,1H3,(H,33,35)/t27-/m0/s1
• InChIKey: QCOCXUZNWCVYQH-MHZLTWQESA-N
• XLogP: 6.06
• TPSA: 134.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.05
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 98367964) is benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)N1.

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

The InChIKey is QCOCXUZNWCVYQH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H23ClN4O5S/c1-18-26(29(36)39-16-19-7-3-2-4-8-19)27(22-9-5-6-10-24(22)30)23(15-31)28(32-18)40-17-25(35)33-20-11-13-21(14-12-20)34(37)38/h2-14,27,32H,16-17H2,1H3,(H,33,35)/t27-/m0/s1.

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

benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 575.05 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98367964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).