2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

C15H20N2O2S — CID 78815225

IUPAC2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCCCCSc1nc2ccccc2c(=O)n1CCCO
InChIInChI=1S/C15H20N2O2S/c1-2-3-11-20-15-16-13-8-5-4-7-12(13)14(19)17(15)9-6-10-18/h4-5,7-8,18H,2-3,6,9-11H2,1H3
InChIKeyBEXIKAPGLYZQCL-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.67
Rot. Bonds7

About 2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 78815225) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID78815225
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCCCCSc1nc2ccccc2c(=O)n1CCCO
InChIInChI=1S/C15H20N2O2S/c1-2-3-11-20-15-16-13-8-5-4-7-12(13)14(19)17(15)9-6-10-18/h4-5,7-8,18H,2-3,6,9-11H2,1H3
InChIKeyBEXIKAPGLYZQCL-UHFFFAOYSA-N
XLogP2.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
CID 110931344
2-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345
3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one
CID 110902275
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
2-(2-bromoprop-2-enylsulfanyl)-3-butylquinazolin-4-one
CID 52727602
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
3-(3-hydroxypropyl)-2-[(5-methyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 111462825
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylbutyl)acetamide
CID 55366134
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 18195313
N-carbamoyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954371
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (CID 78815225) is 2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is CCCCSc1nc2ccccc2c(=O)n1CCCO.
What is the InChIKey of 2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is BEXIKAPGLYZQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-2-3-11-20-15-16-13-8-5-4-7-12(13)14(19)17(15)9-6-10-18/h4-5,7-8,18H,2-3,6,9-11H2,1H3.
What are the key properties of 2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 292.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 78815225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).