N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C31H26N2O4S — CID 22193502

About N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 22193502) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 22193502
• Molecular Formula: C31H26N2O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.16
• IUPAC Name: N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1C(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C31H26N2O4S/c1-37-29-15-9-8-14-26(29)28(34)21-38-25-18-16-24(17-19-25)32-31(36)27(20-22-10-4-2-5-11-22)33-30(35)23-12-6-3-7-13-23/h2-20H,21H2,1H3,(H,32,36)(H,33,35)/b27-20-
• InChIKey: NMYNEAYTFIOKCU-OOAXWGSJSA-N
• XLogP: 6.08
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
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-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 22193502) is N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is COc1ccccc1C(=O)CSc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is NMYNEAYTFIOKCU-OOAXWGSJSA-N. The full InChI is InChI=1S/C31H26N2O4S/c1-37-29-15-9-8-14-26(29)28(34)21-38-25-18-16-24(17-19-25)32-31(36)27(20-22-10-4-2-5-11-22)33-30(35)23-12-6-3-7-13-23/h2-20H,21H2,1H3,(H,32,36)(H,33,35)/b27-20-.

What are the key properties of N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 522.63 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).