4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide

C29H23ClN4O2S — CID 91199399

About 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide

4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide (PubChem CID 91199399) has the molecular formula C29H23ClN4O2S and a molecular weight of 527.05 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
• PubChem CID: 91199399
• Molecular Formula: C29H23ClN4O2S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.12
• IUPAC Name: 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
• SMILES: [C-]#[N+]c1ccc(CSC2=NC(C)=C(C(=O)Nc3ccccc3OC)C(c3ccccc3Cl)C2[N+]#[C-])cc1
• InChI: InChI=1S/C29H23ClN4O2S/c1-18-25(28(35)34-23-11-7-8-12-24(23)36-4)26(21-9-5-6-10-22(21)30)27(32-3)29(33-18)37-17-19-13-15-20(31-2)16-14-19/h5-16,26-27H,17H2,1,4H3,(H,34,35)
• InChIKey: HRPAQEWKEWTSLK-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 59.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?

The IUPAC name of 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide (CID 91199399) is 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide.

What is the SMILES notation for 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?

The canonical SMILES for 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide is [C-]#[N+]c1ccc(CSC2=NC(C)=C(C(=O)Nc3ccccc3OC)C(c3ccccc3Cl)C2[N+]#[C-])cc1.

What is the InChIKey of 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?

The InChIKey is HRPAQEWKEWTSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O2S/c1-18-25(28(35)34-23-11-7-8-12-24(23)36-4)26(21-9-5-6-10-22(21)30)27(32-3)29(33-18)37-17-19-13-15-20(31-2)16-14-19/h5-16,26-27H,17H2,1,4H3,(H,34,35).

What are the key properties of 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?

4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 527.05 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 91199399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).