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

C44H36N4O5S2 — CID 19051074

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

N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19051074) has the molecular formula C44H36N4O5S2 and a molecular weight of 764.93 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19051074
• Molecular Formula: C44H36N4O5S2
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.21
• IUPAC Name: N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccc(C)cc4)c3C#N)c3ccccc3)c2)c1OC
• InChI: InChI=1S/C44H36N4O5S2/c1-28-20-22-29(23-21-28)36-27-54-44(35(36)26-45)48-43(51)40(30-12-6-4-7-13-30)55-34-18-11-17-33(25-34)46-42(50)37(47-41(49)31-14-8-5-9-15-31)24-32-16-10-19-38(52-2)39(32)53-3/h4-25,27,40H,1-3H3,(H,46,50)(H,47,49)(H,48,51)/b37-24+
• InChIKey: ABKHMLXXSFCRKW-HWLOXFRGSA-N
• XLogP: 9.49
• TPSA: 129.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	9.49
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-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19051074) is N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccc(C)cc4)c3C#N)c3ccccc3)c2)c1OC.

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

The InChIKey is ABKHMLXXSFCRKW-HWLOXFRGSA-N. The full InChI is InChI=1S/C44H36N4O5S2/c1-28-20-22-29(23-21-28)36-27-54-44(35(36)26-45)48-43(51)40(30-12-6-4-7-13-30)55-34-18-11-17-33(25-34)46-42(50)37(47-41(49)31-14-8-5-9-15-31)24-32-16-10-19-38(52-2)39(32)53-3/h4-25,27,40H,1-3H3,(H,46,50)(H,47,49)(H,48,51)/b37-24+.

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

N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 764.93 g/mol, XLogP of 9.49, 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-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19051074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).