6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid

C28H22N4O7S — CID 19769518

IUPAC6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid
SMILESCCc1nc2oc(C(=O)O)nc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H22N4O7S/c1-2-22-29-25-23(30-26(39-25)28(35)36)27(34)32(22)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)40(37,38)31-24(33)19-8-4-3-5-9-19/h3-15H,2,16H2,1H3,(H,31,33)(H,35,36)
InChIKeyOVQUPBSWBKOUJC-UHFFFAOYSA-N
MW558.57 g/mol
LogP3.48
Rot. Bonds8

About 6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid

6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid (PubChem CID 19769518) has the molecular formula C28H22N4O7S and a molecular weight of 558.57 g/mol. Its IUPAC name is 6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid
PubChem CID19769518
Molecular FormulaC28H22N4O7S
Molecular Weight558.57 g/mol
Exact Mass558.12
IUPAC Name6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid
SMILESCCc1nc2oc(C(=O)O)nc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H22N4O7S/c1-2-22-29-25-23(30-26(39-25)28(35)36)27(34)32(22)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)40(37,38)31-24(33)19-8-4-3-5-9-19/h3-15H,2,16H2,1H3,(H,31,33)(H,35,36)
InChIKeyOVQUPBSWBKOUJC-UHFFFAOYSA-N
XLogP3.48
TPSA161.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid with MolForge

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Related Compounds

N-[2-[4-[(2-butyl-5,6-dimethylimidazo[1,2-b][1,2,4]triazol-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide
CID 19779413
benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate
CID 15236343
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylbutanamide
CID 10028545
N-[2-[4-[[4-methyl-6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
CID 54070636
2-butyl-5-methylsulfinyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10325487
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid
CID 68723845
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid
CID 68718342
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
N-[5-benzyl-3-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylbenzamide;N-[3-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-5-(morpholin-4-ylmethyl)thiophen-2-yl]sulfonylbenzamide;N-[3-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-5-(morpholin-4-ylmethyl)thiophen-2-yl]sulfonyl-2,2-diphenylacetamide
CID 159373921
methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate
CID 10602638
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid (CID 19769518) is 6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid is CCc1nc2oc(C(=O)O)nc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of 6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid?
The InChIKey is OVQUPBSWBKOUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O7S/c1-2-22-29-25-23(30-26(39-25)28(35)36)27(34)32(22)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)40(37,38)31-24(33)19-8-4-3-5-9-19/h3-15H,2,16H2,1H3,(H,31,33)(H,35,36).
What are the key properties of 6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid?
6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid has a molecular weight of 558.57 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 19769518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).