4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid

C17H15N3O5S — CID 1414261

IUPAC4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(O)c(Nc2ncnc3cc(C(=O)O)ccc23)c1
InChIInChI=1S/C17H15N3O5S/c1-2-26(24,25)11-4-6-15(21)14(8-11)20-16-12-5-3-10(17(22)23)7-13(12)18-9-19-16/h3-9,21H,2H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyZTFPTVOZGWZWPR-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.57
Rot. Bonds5

About 4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid

4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid (PubChem CID 1414261) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid
PubChem CID1414261
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(O)c(Nc2ncnc3cc(C(=O)O)ccc23)c1
InChIInChI=1S/C17H15N3O5S/c1-2-26(24,25)11-4-6-15(21)14(8-11)20-16-12-5-3-10(17(22)23)7-13(12)18-9-19-16/h3-9,21H,2H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyZTFPTVOZGWZWPR-UHFFFAOYSA-N
XLogP2.57
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(propylamino)quinazoline-7-carboxylic acid
CID 2061674
4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid
CID 1414259
4-(butylamino)quinazoline-7-carboxylic acid
CID 2061676
4-(2-methoxyanilino)quinazoline-7-carboxylic acid
CID 1414161
N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 162041782
4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine
CID 161453363
4-methyl-3-(quinazolin-4-ylamino)benzoic acid
CID 110434771
4-(3-hydroxyanilino)quinazoline-7-carboxylic acid;hydrochloride
CID 20982572
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
4-(heptan-2-ylamino)quinazoline-7-carboxylic acid
CID 63263541
4-(2-hydroxypropylamino)quinazoline-7-carboxylic acid
CID 16641767
4-(2-acetamidoethylamino)quinazoline-7-carboxylic acid
CID 63263209

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid?
The IUPAC name of 4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid (CID 1414261) is 4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid?
The canonical SMILES for 4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid is CCS(=O)(=O)c1ccc(O)c(Nc2ncnc3cc(C(=O)O)ccc23)c1.
What is the InChIKey of 4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid?
The InChIKey is ZTFPTVOZGWZWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-2-26(24,25)11-4-6-15(21)14(8-11)20-16-12-5-3-10(17(22)23)7-13(12)18-9-19-16/h3-9,21H,2H2,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid?
4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid has a molecular weight of 373.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid is sourced from PubChem (CID 1414261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).