N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C43H34N4O3S2 — CID 19053419

About N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19053419) has the molecular formula C43H34N4O3S2 and a molecular weight of 718.90 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19053419
• Molecular Formula: C43H34N4O3S2
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.21
• IUPAC Name: N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N
• InChI: InChI=1S/C43H34N4O3S2/c1-2-39(42(50)47-43-36(27-44)37(28-51-43)32-15-8-4-9-16-32)52-35-20-12-19-34(26-35)45-41(49)38(46-40(48)33-17-10-5-11-18-33)25-29-21-23-31(24-22-29)30-13-6-3-7-14-30/h3-26,28,39H,2H2,1H3,(H,45,49)(H,46,48)(H,47,50)/b38-25+
• InChIKey: MULDINPWUDSINZ-XPGZBYHPSA-N
• XLogP: 9.87
• TPSA: 111.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19053419) is N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N.

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

The InChIKey is MULDINPWUDSINZ-XPGZBYHPSA-N. The full InChI is InChI=1S/C43H34N4O3S2/c1-2-39(42(50)47-43-36(27-44)37(28-51-43)32-15-8-4-9-16-32)52-35-20-12-19-34(26-35)45-41(49)38(46-40(48)33-17-10-5-11-18-33)25-29-21-23-31(24-22-29)30-13-6-3-7-14-30/h3-26,28,39H,2H2,1H3,(H,45,49)(H,46,48)(H,47,50)/b38-25+.

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

N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 718.90 g/mol, XLogP of 9.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19053419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).