N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C35H28N4O3S3 — CID 19053155

About N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19053155) has the molecular formula C35H28N4O3S3 and a molecular weight of 648.84 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19053155
• Molecular Formula: C35H28N4O3S3
• Molecular Weight: 648.84 g/mol
• Exact Mass: 648.13
• IUPAC Name: N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N
• InChI: InChI=1S/C35H28N4O3S3/c1-2-31(34(42)39-35-28(20-36)29(22-44-35)24-10-5-3-6-11-24)45-27-15-9-14-26(19-27)37-33(41)30(18-23-16-17-43-21-23)38-32(40)25-12-7-4-8-13-25/h3-19,21-22,31H,2H2,1H3,(H,37,41)(H,38,40)(H,39,42)/b30-18-
• InChIKey: ATBNKEZZHHKKJC-YKQZZPSBSA-N
• XLogP: 8.27
• TPSA: 111.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.84
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19053155) is N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N.

What is the InChIKey of N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is ATBNKEZZHHKKJC-YKQZZPSBSA-N. The full InChI is InChI=1S/C35H28N4O3S3/c1-2-31(34(42)39-35-28(20-36)29(22-44-35)24-10-5-3-6-11-24)45-27-15-9-14-26(19-27)37-33(41)30(18-23-16-17-43-21-23)38-32(40)25-12-7-4-8-13-25/h3-19,21-22,31H,2H2,1H3,(H,37,41)(H,38,40)(H,39,42)/b30-18-.

What are the key properties of N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 648.84 g/mol, XLogP of 8.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19053155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).