N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C41H37N3O7S — CID 19314195

About N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314195) has the molecular formula C41H37N3O7S and a molecular weight of 715.83 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314195
• Molecular Formula: C41H37N3O7S
• Molecular Weight: 715.83 g/mol
• Exact Mass: 715.24
• IUPAC Name: N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc(C(C)=O)cc2)c2ccccc2)c1
• InChI: InChI=1S/C41H37N3O7S/c1-26(45)27-18-20-31(21-19-27)42-41(48)38(28-12-7-5-8-13-28)52-33-17-11-16-32(24-33)43-40(47)34(44-39(46)29-14-9-6-10-15-29)22-30-23-36(50-3)37(51-4)25-35(30)49-2/h5-25,38H,1-4H3,(H,42,48)(H,43,47)(H,44,46)/b34-22+
• InChIKey: YLUBKSXPMBGFSK-PPOKSSTKSA-N
• XLogP: 7.80
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.83
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314195) is N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc(C(C)=O)cc2)c2ccccc2)c1.

What is the InChIKey of N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is YLUBKSXPMBGFSK-PPOKSSTKSA-N. The full InChI is InChI=1S/C41H37N3O7S/c1-26(45)27-18-20-31(21-19-27)42-41(48)38(28-12-7-5-8-13-28)52-33-17-11-16-32(24-33)43-40(47)34(44-39(46)29-14-9-6-10-15-29)22-30-23-36(50-3)37(51-4)25-35(30)49-2/h5-25,38H,1-4H3,(H,42,48)(H,43,47)(H,44,46)/b34-22+.

What are the key properties of N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 715.83 g/mol, XLogP of 7.80, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).