[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate

C34H23N5O5S — CID 21171810

About [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate (PubChem CID 21171810) has the molecular formula C34H23N5O5S and a molecular weight of 613.66 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
• PubChem CID: 21171810
• Molecular Formula: C34H23N5O5S
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.14
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
• SMILES: O=C(COC(=O)c1ccc(N2C(=O)CC(Sc3nnc4c(n3)[nH]c3ccccc34)C2=O)cc1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C34H23N5O5S/c40-27(22-12-10-21(11-13-22)20-6-2-1-3-7-20)19-44-33(43)23-14-16-24(17-15-23)39-29(41)18-28(32(39)42)45-34-36-31-30(37-38-34)25-8-4-5-9-26(25)35-31/h1-17,28H,18-19H2,(H,35,36,38)
• InChIKey: PBAUQQLJXGRRDB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 135.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate (CID 21171810) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(Sc3nnc4c(n3)[nH]c3ccccc34)C2=O)cc1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?

The InChIKey is PBAUQQLJXGRRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N5O5S/c40-27(22-12-10-21(11-13-22)20-6-2-1-3-7-20)19-44-33(43)23-14-16-24(17-15-23)39-29(41)18-28(32(39)42)45-34-36-31-30(37-38-34)25-8-4-5-9-26(25)35-31/h1-17,28H,18-19H2,(H,35,36,38).

What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate?

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate has a molecular weight of 613.66 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).