5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H24N4O8S — CID 135497183

About 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135497183) has the molecular formula C30H24N4O8S and a molecular weight of 600.61 g/mol. Its IUPAC name is 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135497183
• Molecular Formula: C30H24N4O8S
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.13
• IUPAC Name: 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(COc3ccccc3-c3nc4ccccc4c(=O)[nH]3)CS(=O)C12
• InChI: InChI=1S/C30H24N4O8S/c35-23(15-41-18-8-2-1-3-9-18)32-24-28(37)34-25(30(38)39)17(16-43(40)29(24)34)14-42-22-13-7-5-11-20(22)26-31-21-12-6-4-10-19(21)27(36)33-26/h1-13,24,29H,14-16H2,(H,32,35)(H,38,39)(H,31,33,36)
• InChIKey: OTCQWCWRVHSDAL-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 167.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135497183) is 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(COc3ccccc3-c3nc4ccccc4c(=O)[nH]3)CS(=O)C12.

What is the InChIKey of 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OTCQWCWRVHSDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O8S/c35-23(15-41-18-8-2-1-3-9-18)32-24-28(37)34-25(30(38)39)17(16-43(40)29(24)34)14-42-22-13-7-5-11-20(22)26-31-21-12-6-4-10-19(21)27(36)33-26/h1-13,24,29H,14-16H2,(H,32,35)(H,38,39)(H,31,33,36).

What are the key properties of 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 600.61 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8-dioxo-3-[[2-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135497183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).