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

C39H35N3O6S — CID 21385568

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

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385568) has the molecular formula C39H35N3O6S and a molecular weight of 673.79 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21385568
• Molecular Formula: C39H35N3O6S
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.22
• IUPAC Name: N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(OC)c3OC)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C39H35N3O6S/c1-46-31-21-17-29(18-22-31)41-39(45)36(26-11-6-4-7-12-26)49-32-23-19-30(20-24-32)40-38(44)33(42-37(43)27-13-8-5-9-14-27)25-28-15-10-16-34(47-2)35(28)48-3/h4-25,36H,1-3H3,(H,40,44)(H,41,45)(H,42,43)/b33-25-
• InChIKey: YNCLCTXEEPJNDC-IVQJCJPDSA-N
• XLogP: 7.59
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21385568) is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(OC)c3OC)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.

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

The InChIKey is YNCLCTXEEPJNDC-IVQJCJPDSA-N. The full InChI is InChI=1S/C39H35N3O6S/c1-46-31-21-17-29(18-22-31)41-39(45)36(26-11-6-4-7-12-26)49-32-23-19-30(20-24-32)40-38(44)33(42-37(43)27-13-8-5-9-14-27)25-28-15-10-16-34(47-2)35(28)48-3/h4-25,36H,1-3H3,(H,40,44)(H,41,45)(H,42,43)/b33-25-.

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

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 673.79 g/mol, XLogP of 7.59, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).