N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H33N3O4S — CID 21386475

About N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21386475) has the molecular formula C34H33N3O4S and a molecular weight of 579.72 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21386475
• Molecular Formula: C34H33N3O4S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.22
• IUPAC Name: N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3c(C)cccc3C)cc2)cc1
• InChI: InChI=1S/C34H33N3O4S/c1-22-9-8-10-23(2)31(22)37-32(38)24(3)42-29-19-15-27(16-20-29)35-34(40)30(21-25-13-17-28(41-4)18-14-25)36-33(39)26-11-6-5-7-12-26/h5-21,24H,1-4H3,(H,35,40)(H,36,39)(H,37,38)/b30-21-
• InChIKey: FWDQHZFRMUUOMH-OFWBYEQRSA-N
• XLogP: 6.84
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21386475) is N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3c(C)cccc3C)cc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FWDQHZFRMUUOMH-OFWBYEQRSA-N. The full InChI is InChI=1S/C34H33N3O4S/c1-22-9-8-10-23(2)31(22)37-32(38)24(3)42-29-19-15-27(16-20-29)35-34(40)30(21-25-13-17-28(41-4)18-14-25)36-33(39)26-11-6-5-7-12-26/h5-21,24H,1-4H3,(H,35,40)(H,36,39)(H,37,38)/b30-21-.

What are the key properties of N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 579.72 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21386475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).