3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one

C16H18N4O2S — CID 110902275

IUPAC3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCn2cccn2)n1CCCO
InChIInChI=1S/C16H18N4O2S/c21-11-4-9-20-15(22)13-5-1-2-6-14(13)18-16(20)23-12-10-19-8-3-7-17-19/h1-3,5-8,21H,4,9-12H2
InChIKeyIQLXKFWRZYENEA-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.77
Rot. Bonds7

About 3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one

3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one (PubChem CID 110902275) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one
PubChem CID110902275
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCn2cccn2)n1CCCO
InChIInChI=1S/C16H18N4O2S/c21-11-4-9-20-15(22)13-5-1-2-6-14(13)18-16(20)23-12-10-19-8-3-7-17-19/h1-3,5-8,21H,4,9-12H2
InChIKeyIQLXKFWRZYENEA-UHFFFAOYSA-N
XLogP1.77
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
CID 110931344
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124
N-carbamoyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954371
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 18195313
N-cycloheptyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4822867
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylbutyl)acetamide
CID 55366134
2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
N-(2-acetylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40608287

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one (CID 110902275) is 3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one is O=c1c2ccccc2nc(SCCn2cccn2)n1CCCO.
What is the InChIKey of 3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one?
The InChIKey is IQLXKFWRZYENEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c21-11-4-9-20-15(22)13-5-1-2-6-14(13)18-16(20)23-12-10-19-8-3-7-17-19/h1-3,5-8,21H,4,9-12H2.
What are the key properties of 3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one?
3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one has a molecular weight of 330.41 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 110902275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).