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

C41H34Cl2N4O3S2 — CID 19050890

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

N-[(E)-3-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19050890) has the molecular formula C41H34Cl2N4O3S2 and a molecular weight of 765.79 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19050890
• Molecular Formula: C41H34Cl2N4O3S2
• Molecular Weight: 765.79 g/mol
• Exact Mass: 764.14
• IUPAC Name: N-[(E)-3-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2
• InChI: InChI=1S/C41H34Cl2N4O3S2/c1-2-36(40(50)47-41-32(24-44)30-20-19-27(21-37(30)52-41)25-11-5-3-6-12-25)51-29-16-9-15-28(22-29)45-39(49)35(23-31-33(42)17-10-18-34(31)43)46-38(48)26-13-7-4-8-14-26/h3-18,22-23,27,36H,2,19-21H2,1H3,(H,45,49)(H,46,48)(H,47,50)/b35-23+
• InChIKey: YCHROHGSWLKMLP-QCFMCPCVSA-N
• XLogP: 10.12
• TPSA: 111.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.79
LogP ≤ 5	10.12
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-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19050890) is N-[(E)-3-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2.

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

The InChIKey is YCHROHGSWLKMLP-QCFMCPCVSA-N. The full InChI is InChI=1S/C41H34Cl2N4O3S2/c1-2-36(40(50)47-41-32(24-44)30-20-19-27(21-37(30)52-41)25-11-5-3-6-12-25)51-29-16-9-15-28(22-29)45-39(49)35(23-31-33(42)17-10-18-34(31)43)46-38(48)26-13-7-4-8-14-26/h3-18,22-23,27,36H,2,19-21H2,1H3,(H,45,49)(H,46,48)(H,47,50)/b35-23+.

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

N-[(E)-3-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 765.79 g/mol, XLogP of 10.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19050890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).