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

C37H37N3O7S — CID 19314123

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

N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314123) has the molecular formula C37H37N3O7S and a molecular weight of 667.78 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314123
• Molecular Formula: C37H37N3O7S
• Molecular Weight: 667.78 g/mol
• Exact Mass: 667.24
• IUPAC Name: N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(C)=O)cc1
• InChI: InChI=1S/C37H37N3O7S/c1-6-34(37(44)38-27-17-15-24(16-18-27)23(2)41)48-29-14-10-13-28(21-29)39-36(43)30(40-35(42)25-11-8-7-9-12-25)19-26-20-32(46-4)33(47-5)22-31(26)45-3/h7-22,34H,6H2,1-5H3,(H,38,44)(H,39,43)(H,40,42)/b30-19+
• InChIKey: LKYGWFBTWPFPQH-NDZAJKAJSA-N
• XLogP: 6.83
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.78
LogP ≤ 5	6.83
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-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314123) is N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(C)=O)cc1.

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

The InChIKey is LKYGWFBTWPFPQH-NDZAJKAJSA-N. The full InChI is InChI=1S/C37H37N3O7S/c1-6-34(37(44)38-27-17-15-24(16-18-27)23(2)41)48-29-14-10-13-28(21-29)39-36(43)30(40-35(42)25-11-8-7-9-12-25)19-26-20-32(46-4)33(47-5)22-31(26)45-3/h7-22,34H,6H2,1-5H3,(H,38,44)(H,39,43)(H,40,42)/b30-19+.

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

N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 667.78 g/mol, XLogP of 6.83, 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-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).