N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C35H32N4O3S2 — CID 19053760

About N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19053760) has the molecular formula C35H32N4O3S2 and a molecular weight of 620.80 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19053760
• Molecular Formula: C35H32N4O3S2
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.19
• IUPAC Name: N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)c2)c1
• InChI: InChI=1S/C35H32N4O3S2/c1-22-8-6-9-24(16-22)18-30(38-33(41)25-10-4-3-5-11-25)34(42)37-26-12-7-13-27(19-26)43-21-32(40)39-35-29(20-36)28-15-14-23(2)17-31(28)44-35/h3-13,16,18-19,23H,14-15,17,21H2,1-2H3,(H,37,42)(H,38,41)(H,39,40)/b30-18+
• InChIKey: QVICPPRFGPAWMB-UXHLAJHPSA-N
• XLogP: 7.19
• TPSA: 111.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	7.19
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-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19053760) is N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)c2)c1.

What is the InChIKey of N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is QVICPPRFGPAWMB-UXHLAJHPSA-N. The full InChI is InChI=1S/C35H32N4O3S2/c1-22-8-6-9-24(16-22)18-30(38-33(41)25-10-4-3-5-11-25)34(42)37-26-12-7-13-27(19-26)43-21-32(40)39-35-29(20-36)28-15-14-23(2)17-31(28)44-35/h3-13,16,18-19,23H,14-15,17,21H2,1-2H3,(H,37,42)(H,38,41)(H,39,40)/b30-18+.

What are the key properties of N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 620.80 g/mol, XLogP of 7.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19053760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).