N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C35H33N3O5S — CID 19308939

About N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308939) has the molecular formula C35H33N3O5S and a molecular weight of 607.73 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308939
• Molecular Formula: C35H33N3O5S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.21
• IUPAC Name: N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(C)=O)cc1
• InChI: InChI=1S/C35H33N3O5S/c1-4-32(35(42)36-27-17-15-25(16-18-27)23(2)39)44-30-12-8-11-28(22-30)37-34(41)31(21-24-13-19-29(43-3)20-14-24)38-33(40)26-9-6-5-7-10-26/h5-22,32H,4H2,1-3H3,(H,36,42)(H,37,41)(H,38,40)/b31-21+
• InChIKey: DYDDTQRXGSESPD-NJZRLIGZSA-N
• XLogP: 6.82
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	6.82
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-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19308939) is N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)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]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is DYDDTQRXGSESPD-NJZRLIGZSA-N. The full InChI is InChI=1S/C35H33N3O5S/c1-4-32(35(42)36-27-17-15-25(16-18-27)23(2)39)44-30-12-8-11-28(22-30)37-34(41)31(21-24-13-19-29(43-3)20-14-24)38-33(40)26-9-6-5-7-10-26/h5-22,32H,4H2,1-3H3,(H,36,42)(H,37,41)(H,38,40)/b31-21+.

What are the key properties of N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 607.73 g/mol, XLogP of 6.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).