3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one

C15H18N2O2S — CID 47095161

IUPAC3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
SMILESC=C(C)CSc1nc2ccccc2c(=O)n1CCCO
InChIInChI=1S/C15H18N2O2S/c1-11(2)10-20-15-16-13-7-4-3-6-12(13)14(19)17(15)8-5-9-18/h3-4,6-7,18H,1,5,8-10H2,2H3
InChIKeyCCKUAOYAOTTWHS-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.45
Rot. Bonds6

About 3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one

3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one (PubChem CID 47095161) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
PubChem CID47095161
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
SMILESC=C(C)CSc1nc2ccccc2c(=O)n1CCCO
InChIInChI=1S/C15H18N2O2S/c1-11(2)10-20-15-16-13-7-4-3-6-12(13)14(19)17(15)8-5-9-18/h3-4,6-7,18H,1,5,8-10H2,2H3
InChIKeyCCKUAOYAOTTWHS-UHFFFAOYSA-N
XLogP2.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 112777878
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
3-methyl-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 2980541
3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one
CID 110902275
3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
CID 110931344
2-(2-bromoprop-2-enylsulfanyl)-3-butylquinazolin-4-one
CID 52727602
N-(2-acetylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40608287
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-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 18195313

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one (CID 47095161) is 3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one is C=C(C)CSc1nc2ccccc2c(=O)n1CCCO.
What is the InChIKey of 3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
The InChIKey is CCKUAOYAOTTWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11(2)10-20-15-16-13-7-4-3-6-12(13)14(19)17(15)8-5-9-18/h3-4,6-7,18H,1,5,8-10H2,2H3.
What are the key properties of 3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one?
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one has a molecular weight of 290.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 47095161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).