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

C37H39N3O6S — CID 19314111

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

N-[(E)-3-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314111) has the molecular formula C37H39N3O6S and a molecular weight of 653.80 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314111
• Molecular Formula: C37H39N3O6S
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.26
• IUPAC Name: N-[(E)-3-[3-[1-(2,5-dimethylanilino)-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)Nc1cc(C)ccc1C
• InChI: InChI=1S/C37H39N3O6S/c1-7-34(37(43)39-29-18-23(2)16-17-24(29)3)47-28-15-11-14-27(21-28)38-36(42)30(40-35(41)25-12-9-8-10-13-25)19-26-20-32(45-5)33(46-6)22-31(26)44-4/h8-22,34H,7H2,1-6H3,(H,38,42)(H,39,43)(H,40,41)/b30-19+
• InChIKey: QNIXNSHGAWTYRG-NDZAJKAJSA-N
• XLogP: 7.25
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.80
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314111) is N-[(E)-3-[3-[1-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-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)Nc1cc(C)ccc1C.

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

The InChIKey is QNIXNSHGAWTYRG-NDZAJKAJSA-N. The full InChI is InChI=1S/C37H39N3O6S/c1-7-34(37(43)39-29-18-23(2)16-17-24(29)3)47-28-15-11-14-27(21-28)38-36(42)30(40-35(41)25-12-9-8-10-13-25)19-26-20-32(45-5)33(46-6)22-31(26)44-4/h8-22,34H,7H2,1-6H3,(H,38,42)(H,39,43)(H,40,41)/b30-19+.

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

N-[(E)-3-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 653.80 g/mol, XLogP of 7.25, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).