N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C45H35ClN4O3S2 — CID 19322179

About N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19322179) has the molecular formula C45H35ClN4O3S2 and a molecular weight of 779.39 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19322179
• Molecular Formula: C45H35ClN4O3S2
• Molecular Weight: 779.39 g/mol
• Exact Mass: 778.18
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: N#Cc1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C45H35ClN4O3S2/c46-34-19-10-12-29(24-34)25-39(49-42(51)32-17-8-3-9-18-32)43(52)48-35-20-11-21-36(27-35)54-41(31-15-6-2-7-16-31)44(53)50-45-38(28-47)37-23-22-33(26-40(37)55-45)30-13-4-1-5-14-30/h1-21,24-25,27,33,41H,22-23,26H2,(H,48,52)(H,49,51)(H,50,53)/b39-25-
• InChIKey: XVNBVVSRCRZOHQ-BZFSWPTRSA-N
• XLogP: 10.43
• TPSA: 111.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.39
LogP ≤ 5	10.43
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-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19322179) is N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is N#Cc1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XVNBVVSRCRZOHQ-BZFSWPTRSA-N. The full InChI is InChI=1S/C45H35ClN4O3S2/c46-34-19-10-12-29(24-34)25-39(49-42(51)32-17-8-3-9-18-32)43(52)48-35-20-11-21-36(27-35)54-41(31-15-6-2-7-16-31)44(53)50-45-38(28-47)37-23-22-33(26-40(37)55-45)30-13-4-1-5-14-30/h1-21,24-25,27,33,41H,22-23,26H2,(H,48,52)(H,49,51)(H,50,53)/b39-25-.

What are the key properties of N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 779.39 g/mol, XLogP of 10.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19322179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).