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

C40H37N3O7S — CID 19314491

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

N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314491) has the molecular formula C40H37N3O7S and a molecular weight of 703.82 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314491
• Molecular Formula: C40H37N3O7S
• Molecular Weight: 703.82 g/mol
• Exact Mass: 703.24
• IUPAC Name: N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)NC(=O)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C40H37N3O7S/c1-47-33-21-12-11-20-31(33)42-40(46)37(27-14-7-5-8-15-27)51-30-19-13-18-29(25-30)41-39(45)32(43-38(44)28-16-9-6-10-17-28)22-26-23-34(48-2)36(50-4)35(24-26)49-3/h5-25,37H,1-4H3,(H,41,45)(H,42,46)(H,43,44)/b32-22+
• InChIKey: RRPXFQOHKOXCSR-WEMUVCOSSA-N
• XLogP: 7.60
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.82
LogP ≤ 5	7.60
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-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314491) is N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)NC(=O)c2ccccc2)c1)c1ccccc1.

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

The InChIKey is RRPXFQOHKOXCSR-WEMUVCOSSA-N. The full InChI is InChI=1S/C40H37N3O7S/c1-47-33-21-12-11-20-31(33)42-40(46)37(27-14-7-5-8-15-27)51-30-19-13-18-29(25-30)41-39(45)32(43-38(44)28-16-9-6-10-17-28)22-26-23-34(48-2)36(50-4)35(24-26)49-3/h5-25,37H,1-4H3,(H,41,45)(H,42,46)(H,43,44)/b32-22+.

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

N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 703.82 g/mol, XLogP of 7.60, 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-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).