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

C36H37N3O6S — CID 19313966

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

N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19313966) has the molecular formula C36H37N3O6S and a molecular weight of 639.77 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxopropan-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-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19313966
• Molecular Formula: C36H37N3O6S
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.24
• IUPAC Name: N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(C)cc2C)c1
• InChI: InChI=1S/C36H37N3O6S/c1-22-15-16-29(23(2)17-22)38-34(40)24(3)46-28-14-10-13-27(20-28)37-36(42)30(39-35(41)25-11-8-7-9-12-25)18-26-19-32(44-5)33(45-6)21-31(26)43-4/h7-21,24H,1-6H3,(H,37,42)(H,38,40)(H,39,41)/b30-18+
• InChIKey: DGJNJLMBIIKNFY-UXHLAJHPSA-N
• XLogP: 6.86
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	6.86
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-(2,4-dimethylanilino)-1-oxopropan-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-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19313966) is N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxopropan-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-(2,4-dimethylanilino)-1-oxopropan-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-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(C)cc2C)c1.

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

The InChIKey is DGJNJLMBIIKNFY-UXHLAJHPSA-N. The full InChI is InChI=1S/C36H37N3O6S/c1-22-15-16-29(23(2)17-22)38-34(40)24(3)46-28-14-10-13-27(20-28)37-36(42)30(39-35(41)25-11-8-7-9-12-25)18-26-19-32(44-5)33(45-6)21-31(26)43-4/h7-21,24H,1-6H3,(H,37,42)(H,38,40)(H,39,41)/b30-18+.

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

N-[(E)-3-[3-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 639.77 g/mol, XLogP of 6.86, 12 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-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).