N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C35H29Cl2N5O4S — CID 19713763

About N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19713763) has the molecular formula C35H29Cl2N5O4S and a molecular weight of 686.62 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19713763
• Molecular Formula: C35H29Cl2N5O4S
• Molecular Weight: 686.62 g/mol
• Exact Mass: 685.13
• IUPAC Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1c(NC(=O)CSc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C35H29Cl2N5O4S/c1-22-32(35(46)42(41(22)2)26-13-7-4-8-14-26)40-30(43)21-47-27-18-16-25(17-19-27)38-34(45)29(20-24-12-9-15-28(36)31(24)37)39-33(44)23-10-5-3-6-11-23/h3-20H,21H2,1-2H3,(H,38,45)(H,39,44)(H,40,43)/b29-20-
• InChIKey: YTYOMERBHUTUOZ-BRPDVVIDSA-N
• XLogP: 6.93
• TPSA: 114.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.62
LogP ≤ 5	6.93
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-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19713763) is N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1c(NC(=O)CSc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is YTYOMERBHUTUOZ-BRPDVVIDSA-N. The full InChI is InChI=1S/C35H29Cl2N5O4S/c1-22-32(35(46)42(41(22)2)26-13-7-4-8-14-26)40-30(43)21-47-27-18-16-25(17-19-27)38-34(45)29(20-24-12-9-15-28(36)31(24)37)39-33(44)23-10-5-3-6-11-23/h3-20H,21H2,1-2H3,(H,38,45)(H,39,44)(H,40,43)/b29-20-.

What are the key properties of N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 686.62 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).