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

C35H35N3O4S — CID 19309522

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

N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309522) has the molecular formula C35H35N3O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309522
• Molecular Formula: C35H35N3O4S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.23
• IUPAC Name: N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C35H35N3O4S/c1-5-31(35(41)38-32-23(2)12-9-13-24(32)3)43-29-19-11-17-27(22-29)36-34(40)30(21-25-14-10-18-28(20-25)42-4)37-33(39)26-15-7-6-8-16-26/h6-22,31H,5H2,1-4H3,(H,36,40)(H,37,39)(H,38,41)/b30-21-
• InChIKey: AHBLLULJPUXJJQ-OFWBYEQRSA-N
• XLogP: 7.23
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	7.23
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-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309522) is N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1c(C)cccc1C.

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

The InChIKey is AHBLLULJPUXJJQ-OFWBYEQRSA-N. The full InChI is InChI=1S/C35H35N3O4S/c1-5-31(35(41)38-32-23(2)12-9-13-24(32)3)43-29-19-11-17-27(22-29)36-34(40)30(21-25-14-10-18-28(20-25)42-4)37-33(39)26-15-7-6-8-16-26/h6-22,31H,5H2,1-4H3,(H,36,40)(H,37,39)(H,38,41)/b30-21-.

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

N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 593.75 g/mol, XLogP of 7.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).