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

C43H34N4O4S2 — CID 19051734

About N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19051734) has the molecular formula C43H34N4O4S2 and a molecular weight of 734.90 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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19051734
• Molecular Formula: C43H34N4O4S2
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.20
• IUPAC Name: N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccc(C)cc4)c3C#N)c3ccccc3)c2)cc1
• InChI: InChI=1S/C43H34N4O4S2/c1-28-16-20-30(21-17-28)37-27-52-43(36(37)26-44)47-42(50)39(31-10-5-3-6-11-31)53-35-15-9-14-33(25-35)45-41(49)38(24-29-18-22-34(51-2)23-19-29)46-40(48)32-12-7-4-8-13-32/h3-25,27,39H,1-2H3,(H,45,49)(H,46,48)(H,47,50)/b38-24+
• InChIKey: BVGPZNHAHVFHOA-RQXXSLPSSA-N
• XLogP: 9.49
• TPSA: 120.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.90
LogP ≤ 5	9.49
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-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19051734) is N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccc(C)cc4)c3C#N)c3ccccc3)c2)cc1.

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-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BVGPZNHAHVFHOA-RQXXSLPSSA-N. The full InChI is InChI=1S/C43H34N4O4S2/c1-28-16-20-30(21-17-28)37-27-52-43(36(37)26-44)47-42(50)39(31-10-5-3-6-11-31)53-35-15-9-14-33(25-35)45-41(49)38(24-29-18-22-34(51-2)23-19-29)46-40(48)32-12-7-4-8-13-32/h3-25,27,39H,1-2H3,(H,45,49)(H,46,48)(H,47,50)/b38-24+.

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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 734.90 g/mol, XLogP of 9.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19051734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).