N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

C32H22N4O4S2 — CID 18910676

About N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18910676) has the molecular formula C32H22N4O4S2 and a molecular weight of 590.69 g/mol. Its IUPAC name is N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 18910676
• Molecular Formula: C32H22N4O4S2
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.11
• IUPAC Name: N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: N#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccccc1
• InChI: InChI=1S/C32H22N4O4S2/c33-19-27-28(21-9-3-1-4-10-21)20-41-32(27)35-31(38)29(22-11-5-2-6-12-22)42-26-16-8-14-24(18-26)34-30(37)23-13-7-15-25(17-23)36(39)40/h1-18,20,29H,(H,34,37)(H,35,38)
• InChIKey: NMYFHBXNCSARGA-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 125.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
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 N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 18910676) is N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The canonical SMILES for N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is N#Cc1c(-c2ccccc2)csc1NC(=O)C(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccccc1.

What is the InChIKey of N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The InChIKey is NMYFHBXNCSARGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4O4S2/c33-19-27-28(21-9-3-1-4-10-21)20-41-32(27)35-31(38)29(22-11-5-2-6-12-22)42-26-16-8-14-24(18-26)34-30(37)23-13-7-15-25(17-23)36(39)40/h1-18,20,29H,(H,34,37)(H,35,38).

What are the key properties of N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 590.69 g/mol, XLogP of 7.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18910676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).