N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C38H33N3O5S — CID 19304985

About N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304985) has the molecular formula C38H33N3O5S and a molecular weight of 643.77 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19304985
• Molecular Formula: C38H33N3O5S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.21
• IUPAC Name: N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: COc1cc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc(OC)c1
• InChI: InChI=1S/C38H33N3O5S/c1-45-31-22-30(23-32(25-31)46-2)40-38(44)35(27-15-8-4-9-16-27)47-33-20-12-19-29(24-33)39-37(43)34(21-26-13-6-3-7-14-26)41-36(42)28-17-10-5-11-18-28/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b34-21-
• InChIKey: JVFBYRSOAIWUGE-ZXSNDDASSA-N
• XLogP: 7.59
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	7.59
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-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19304985) is N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is COc1cc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc(OC)c1.

What is the InChIKey of N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is JVFBYRSOAIWUGE-ZXSNDDASSA-N. The full InChI is InChI=1S/C38H33N3O5S/c1-45-31-22-30(23-32(25-31)46-2)40-38(44)35(27-15-8-4-9-16-27)47-33-20-12-19-29(24-33)39-37(43)34(21-26-13-6-3-7-14-26)41-36(42)28-17-10-5-11-18-28/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b34-21-.

What are the key properties of N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 643.77 g/mol, XLogP of 7.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).