3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

C13H14N2O3S — CID 2546211

IUPAC3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESCC(C)Cn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C13H14N2O3S/c1-7(2)6-15-11(16)9-4-3-8(12(17)18)5-10(9)14-13(15)19/h3-5,7H,6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyKARRMKIQVJGJSZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.41
Rot. Bonds3

About 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (PubChem CID 2546211) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
PubChem CID2546211
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESCC(C)Cn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C13H14N2O3S/c1-7(2)6-15-11(16)9-4-3-8(12(17)18)5-10(9)14-13(15)19/h3-5,7H,6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyKARRMKIQVJGJSZ-UHFFFAOYSA-N
XLogP2.41
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (CID 2546211) is 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is CC(C)Cn1c(=S)[nH]c2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The InChIKey is KARRMKIQVJGJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-7(2)6-15-11(16)9-4-3-8(12(17)18)5-10(9)14-13(15)19/h3-5,7H,6H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 2546211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).