[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C35H32BrN7O5S — CID 166346212

About [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 166346212) has the molecular formula C35H32BrN7O5S and a molecular weight of 742.66 g/mol. Its IUPAC name is [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 166346212
• Molecular Formula: C35H32BrN7O5S
• Molecular Weight: 742.66 g/mol
• Exact Mass: 741.14
• IUPAC Name: [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: Cc1c(-n2c(SCC(=O)OCC(=O)N3c4ccccc4NC(=O)C34CCCC4)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C35H32BrN7O5S/c1-22-30(32(46)43(40(22)2)23-12-4-3-5-13-23)41-31(24-14-6-7-15-25(24)36)38-39-34(41)49-21-29(45)48-20-28(44)42-27-17-9-8-16-26(27)37-33(47)35(42)18-10-11-19-35/h3-9,12-17H,10-11,18-21H2,1-2H3,(H,37,47)
• InChIKey: YEEUQFQDOSBAAZ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 133.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 166346212) is [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1c(-n2c(SCC(=O)OCC(=O)N3c4ccccc4NC(=O)C34CCCC4)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is YEEUQFQDOSBAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrN7O5S/c1-22-30(32(46)43(40(22)2)23-12-4-3-5-13-23)41-31(24-14-6-7-15-25(24)36)38-39-34(41)49-21-29(45)48-20-28(44)42-27-17-9-8-16-26(27)37-33(47)35(42)18-10-11-19-35/h3-9,12-17H,10-11,18-21H2,1-2H3,(H,37,47).

What are the key properties of [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 742.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 166346212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).