2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one

C13H16N2O2S — CID 111127184

IUPAC2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one
SMILESCc1ccc2nc(SCCCO)n(C)c(=O)c2c1
InChIInChI=1S/C13H16N2O2S/c1-9-4-5-11-10(8-9)12(17)15(2)13(14-11)18-7-3-6-16/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyBTFMMNZNPYFAOK-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.72
Rot. Bonds4

About 2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one

2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one (PubChem CID 111127184) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one
PubChem CID111127184
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one
SMILESCc1ccc2nc(SCCCO)n(C)c(=O)c2c1
InChIInChI=1S/C13H16N2O2S/c1-9-4-5-11-10(8-9)12(17)15(2)13(14-11)18-7-3-6-16/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyBTFMMNZNPYFAOK-UHFFFAOYSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3,6-dimethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]quinazolin-4-one
CID 71983676
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 47044762
N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 47044774
3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 55752579
2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 110877011
6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
CID 2981657
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3,6-dimethylquinazolin-4-one
CID 55753394
4-(6-fluoro-3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide
CID 142437463
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylpropanamide
CID 86997524
5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 112778487
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 46484603
ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 55752282

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one (CID 111127184) is 2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one is Cc1ccc2nc(SCCCO)n(C)c(=O)c2c1.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one?
The InChIKey is BTFMMNZNPYFAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-4-5-11-10(8-9)12(17)15(2)13(14-11)18-7-3-6-16/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of 2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one?
2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one has a molecular weight of 264.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 111127184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).