4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid

C10H12N2O3S — CID 83871840

IUPAC4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid
SMILESCSc1nc(=O)[nH]c2c1CC(C(=O)O)CC2
InChIInChI=1S/C10H12N2O3S/c1-16-8-6-4-5(9(13)14)2-3-7(6)11-10(15)12-8/h5H,2-4H2,1H3,(H,13,14)(H,11,12,15)
InChIKeyYKZNKFCDMZYKHB-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.68
Rot. Bonds2

About 4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid

4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid (PubChem CID 83871840) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid
PubChem CID83871840
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid
SMILESCSc1nc(=O)[nH]c2c1CC(C(=O)O)CC2
InChIInChI=1S/C10H12N2O3S/c1-16-8-6-4-5(9(13)14)2-3-7(6)11-10(15)12-8/h5H,2-4H2,1H3,(H,13,14)(H,11,12,15)
InChIKeyYKZNKFCDMZYKHB-UHFFFAOYSA-N
XLogP0.68
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-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 4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid?
The IUPAC name of 4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid (CID 83871840) is 4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid.
What is the SMILES notation for 4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid?
The canonical SMILES for 4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid is CSc1nc(=O)[nH]c2c1CC(C(=O)O)CC2.
What is the InChIKey of 4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid?
The InChIKey is YKZNKFCDMZYKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-16-8-6-4-5(9(13)14)2-3-7(6)11-10(15)12-8/h5H,2-4H2,1H3,(H,13,14)(H,11,12,15).
What are the key properties of 4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid?
4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazoline-6-carboxylic acid is sourced from PubChem (CID 83871840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).