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

C34H29ClN4O3S2 — CID 19321946

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

N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19321946) has the molecular formula C34H29ClN4O3S2 and a molecular weight of 641.22 g/mol. Its IUPAC name is N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19321946
• Molecular Formula: C34H29ClN4O3S2
• Molecular Weight: 641.22 g/mol
• Exact Mass: 640.14
• IUPAC Name: N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C34H29ClN4O3S2/c1-21(31(40)39-34-27(20-36)26-15-6-8-17-30(26)44-34)43-25-14-9-13-24(19-25)37-33(42)29(18-23-12-5-7-16-28(23)35)38-32(41)22-10-3-2-4-11-22/h2-5,7,9-14,16,18-19,21H,6,8,15,17H2,1H3,(H,37,42)(H,38,41)(H,39,40)/b29-18+
• InChIKey: LVRJUIOWOLKALJ-RDRPBHBLSA-N
• XLogP: 7.68
• 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	641.22
LogP ≤ 5	7.68
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)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19321946) is N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCCC2.

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

The InChIKey is LVRJUIOWOLKALJ-RDRPBHBLSA-N. The full InChI is InChI=1S/C34H29ClN4O3S2/c1-21(31(40)39-34-27(20-36)26-15-6-8-17-30(26)44-34)43-25-14-9-13-24(19-25)37-33(42)29(18-23-12-5-7-16-28(23)35)38-32(41)22-10-3-2-4-11-22/h2-5,7,9-14,16,18-19,21H,6,8,15,17H2,1H3,(H,37,42)(H,38,41)(H,39,40)/b29-18+.

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

N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 641.22 g/mol, XLogP of 7.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).