N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C37H29Cl2N3O4S — CID 19306717

About N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306717) has the molecular formula C37H29Cl2N3O4S and a molecular weight of 682.63 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306717
• Molecular Formula: C37H29Cl2N3O4S
• Molecular Weight: 682.63 g/mol
• Exact Mass: 681.13
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C37H29Cl2N3O4S/c1-46-29-20-18-27(19-21-29)40-37(45)34(24-10-4-2-5-11-24)47-30-16-9-15-28(23-30)41-36(44)32(22-26-14-8-17-31(38)33(26)39)42-35(43)25-12-6-3-7-13-25/h2-23,34H,1H3,(H,40,45)(H,41,44)(H,42,43)/b32-22+
• InChIKey: SDJJZZFFYZZCJQ-WEMUVCOSSA-N
• XLogP: 8.88
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	8.88
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)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19306717) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.

What is the InChIKey of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SDJJZZFFYZZCJQ-WEMUVCOSSA-N. The full InChI is InChI=1S/C37H29Cl2N3O4S/c1-46-29-20-18-27(19-21-29)40-37(45)34(24-10-4-2-5-11-24)47-30-16-9-15-28(23-30)41-36(44)32(22-26-14-8-17-31(38)33(26)39)42-35(43)25-12-6-3-7-13-25/h2-23,34H,1H3,(H,40,45)(H,41,44)(H,42,43)/b32-22+.

What are the key properties of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 682.63 g/mol, XLogP of 8.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).