N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H24Cl3N3O4S — CID 19306590

About N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306590) has the molecular formula C31H24Cl3N3O4S and a molecular weight of 640.98 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306590
• Molecular Formula: C31H24Cl3N3O4S
• Molecular Weight: 640.98 g/mol
• Exact Mass: 639.06
• IUPAC Name: N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C31H24Cl3N3O4S/c1-41-27-14-13-21(32)16-25(27)36-28(38)18-42-23-11-6-10-22(17-23)35-31(40)26(15-20-9-5-12-24(33)29(20)34)37-30(39)19-7-3-2-4-8-19/h2-17H,18H2,1H3,(H,35,40)(H,36,38)(H,37,39)/b26-15+
• InChIKey: GAPOQFIQIAVMCT-CVKSISIWSA-N
• XLogP: 7.80
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.98
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19306590) is N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(Cl)cc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GAPOQFIQIAVMCT-CVKSISIWSA-N. The full InChI is InChI=1S/C31H24Cl3N3O4S/c1-41-27-14-13-21(32)16-25(27)36-28(38)18-42-23-11-6-10-22(17-23)35-31(40)26(15-20-9-5-12-24(33)29(20)34)37-30(39)19-7-3-2-4-8-19/h2-17H,18H2,1H3,(H,35,40)(H,36,38)(H,37,39)/b26-15+.

What are the key properties of N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 640.98 g/mol, XLogP of 7.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).