N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C43H34N4O5S2 — CID 19051208

About N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19051208) has the molecular formula C43H34N4O5S2 and a molecular weight of 750.90 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19051208
• Molecular Formula: C43H34N4O5S2
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.20
• IUPAC Name: N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccccc4)c3C#N)c3ccccc3)c2)c(OC)c1
• InChI: InChI=1S/C43H34N4O5S2/c1-51-33-22-21-31(38(25-33)52-2)23-37(46-40(48)30-17-10-5-11-18-30)41(49)45-32-19-12-20-34(24-32)54-39(29-15-8-4-9-16-29)42(50)47-43-35(26-44)36(27-53-43)28-13-6-3-7-14-28/h3-25,27,39H,1-2H3,(H,45,49)(H,46,48)(H,47,50)/b37-23+
• InChIKey: QLGAFOUIYHQUOK-GUBAARJWSA-N
• XLogP: 9.19
• TPSA: 129.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19051208) is N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccccc4)c3C#N)c3ccccc3)c2)c(OC)c1.

What is the InChIKey of N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is QLGAFOUIYHQUOK-GUBAARJWSA-N. The full InChI is InChI=1S/C43H34N4O5S2/c1-51-33-22-21-31(38(25-33)52-2)23-37(46-40(48)30-17-10-5-11-18-30)41(49)45-32-19-12-20-34(24-32)54-39(29-15-8-4-9-16-29)42(50)47-43-35(26-44)36(27-53-43)28-13-6-3-7-14-28/h3-25,27,39H,1-2H3,(H,45,49)(H,46,48)(H,47,50)/b37-23+.

What are the key properties of N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 750.90 g/mol, XLogP of 9.19, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19051208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).