2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one

C18H17BrN2O2S — CID 18082029

IUPAC2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc(Br)c2)n1CCCO
InChIInChI=1S/C18H17BrN2O2S/c19-14-6-3-5-13(11-14)12-24-18-20-16-8-2-1-7-15(16)17(23)21(18)9-4-10-22/h1-3,5-8,11,22H,4,9-10,12H2
InChIKeyFRWTUMRQEKRXPG-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.83
Rot. Bonds6

About 2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one

2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 18082029) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID18082029
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc(Br)c2)n1CCCO
InChIInChI=1S/C18H17BrN2O2S/c19-14-6-3-5-13(11-14)12-24-18-20-16-8-2-1-7-15(16)17(23)21(18)9-4-10-22/h1-3,5-8,11,22H,4,9-10,12H2
InChIKeyFRWTUMRQEKRXPG-UHFFFAOYSA-N
XLogP3.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 35056184
2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one
CID 2190746
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
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
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 45459424
2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 70688381
3-(3-hydroxypropyl)-2-[(5-methyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 111462825
N-(3-fluorophenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575276

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one (CID 18082029) is 2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2cccc(Br)c2)n1CCCO.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is FRWTUMRQEKRXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c19-14-6-3-5-13(11-14)12-24-18-20-16-8-2-1-7-15(16)17(23)21(18)9-4-10-22/h1-3,5-8,11,22H,4,9-10,12H2.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 405.32 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 18082029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).