N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide

C35H27ClN4O5S — CID 3130384

About N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide

N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3130384) has the molecular formula C35H27ClN4O5S and a molecular weight of 651.14 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 3130384
• Molecular Formula: C35H27ClN4O5S
• Molecular Weight: 651.14 g/mol
• Exact Mass: 650.14
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3)c2C#N)cc1OC
• InChI: InChI=1S/C35H27ClN4O5S/c1-44-32-17-10-25(18-33(32)45-2)29-19-31(24-6-4-3-5-7-24)38-35(30(29)20-37)46-22-34(41)39(21-23-8-11-26(36)12-9-23)27-13-15-28(16-14-27)40(42)43/h3-19H,21-22H2,1-2H3
• InChIKey: LWGDARVZFRBTPB-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 118.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.14
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}, {'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 N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3130384) is N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide is COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3)c2C#N)cc1OC.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The InChIKey is LWGDARVZFRBTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN4O5S/c1-44-32-17-10-25(18-33(32)45-2)29-19-31(24-6-4-3-5-7-24)38-35(30(29)20-37)46-22-34(41)39(21-23-8-11-26(36)12-9-23)27-13-15-28(16-14-27)40(42)43/h3-19H,21-22H2,1-2H3.

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide?

N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 651.14 g/mol, XLogP of 8.19, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3130384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).