N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C37H39N3O6S — CID 21385859

About N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385859) has the molecular formula C37H39N3O6S and a molecular weight of 653.80 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21385859
• Molecular Formula: C37H39N3O6S
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.26
• IUPAC Name: N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cc(OC)ccc3OC)NC(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C37H39N3O6S/c1-5-6-22-46-30-16-12-28(13-17-30)38-35(41)25(2)47-32-19-14-29(15-20-32)39-37(43)33(40-36(42)26-10-8-7-9-11-26)24-27-23-31(44-3)18-21-34(27)45-4/h7-21,23-25H,5-6,22H2,1-4H3,(H,38,41)(H,39,43)(H,40,42)/b33-24-
• InChIKey: ZQDYLKQDSXPCLB-GIBOGKFOSA-N
• XLogP: 7.41
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.80
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21385859) is N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cc(OC)ccc3OC)NC(=O)c3ccccc3)cc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZQDYLKQDSXPCLB-GIBOGKFOSA-N. The full InChI is InChI=1S/C37H39N3O6S/c1-5-6-22-46-30-16-12-28(13-17-30)38-35(41)25(2)47-32-19-14-29(15-20-32)39-37(43)33(40-36(42)26-10-8-7-9-11-26)24-27-23-31(44-3)18-21-34(27)45-4/h7-21,23-25H,5-6,22H2,1-4H3,(H,38,41)(H,39,43)(H,40,42)/b33-24-.

What are the key properties of N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 653.80 g/mol, XLogP of 7.41, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).