4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid

C12H10N2O4S — CID 63264184

IUPAC4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid
SMILESCOC(=O)CSc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C12H10N2O4S/c1-18-10(15)5-19-11-8-3-2-7(12(16)17)4-9(8)13-6-14-11/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyAJJGRTULMHFDLR-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.59
Rot. Bonds4

About 4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid

4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid (PubChem CID 63264184) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid
PubChem CID63264184
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid
SMILESCOC(=O)CSc1ncnc2cc(C(=O)O)ccc12
InChIInChI=1S/C12H10N2O4S/c1-18-10(15)5-19-11-8-3-2-7(12(16)17)4-9(8)13-6-14-11/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyAJJGRTULMHFDLR-UHFFFAOYSA-N
XLogP1.59
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid?
The IUPAC name of 4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid (CID 63264184) is 4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid.
What is the SMILES notation for 4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid?
The canonical SMILES for 4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid is COC(=O)CSc1ncnc2cc(C(=O)O)ccc12.
What is the InChIKey of 4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid?
The InChIKey is AJJGRTULMHFDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-18-10(15)5-19-11-8-3-2-7(12(16)17)4-9(8)13-6-14-11/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid?
4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid has a molecular weight of 278.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid is sourced from PubChem (CID 63264184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).