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

C18H18N2O2S — CID 4825111

IUPAC2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2)n1CCCO
InChIInChI=1S/C18H18N2O2S/c21-12-6-11-20-17(22)15-9-4-5-10-16(15)19-18(20)23-13-14-7-2-1-3-8-14/h1-5,7-10,21H,6,11-13H2
InChIKeyXBTZZQZMSLPYOT-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.07
Rot. Bonds6

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

2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 4825111) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID4825111
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2)n1CCCO
InChIInChI=1S/C18H18N2O2S/c21-12-6-11-20-17(22)15-9-4-5-10-16(15)19-18(20)23-13-14-7-2-1-3-8-14/h1-5,7-10,21H,6,11-13H2
InChIKeyXBTZZQZMSLPYOT-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 38868239
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
3-(3-hydroxypropyl)-2-[(5-methyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 111462825
3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one
CID 110902275
3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
CID 110931344
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
6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473521

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (CID 4825111) is 2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccccc2)n1CCCO.
What is the InChIKey of 2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is XBTZZQZMSLPYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-12-6-11-20-17(22)15-9-4-5-10-16(15)19-18(20)23-13-14-7-2-1-3-8-14/h1-5,7-10,21H,6,11-13H2.
What are the key properties of 2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 326.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 4825111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).