3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one

C23H17BrN2O3S — CID 5198802

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc(Br)c2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17BrN2O3S/c24-17-5-3-4-16(10-17)13-30-23-25-19-7-2-1-6-18(19)22(27)26(23)12-15-8-9-20-21(11-15)29-14-28-20/h1-11H,12-14H2
InChIKeyMBGPPCJYYUGBRD-UHFFFAOYSA-N
MW481.37 g/mol
LogP5.23
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 5198802) has the molecular formula C23H17BrN2O3S and a molecular weight of 481.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID5198802
Molecular FormulaC23H17BrN2O3S
Molecular Weight481.37 g/mol
Exact Mass480.01
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc(Br)c2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17BrN2O3S/c24-17-5-3-4-16(10-17)13-30-23-25-19-7-2-1-6-18(19)22(27)26(23)12-15-8-9-20-21(11-15)29-14-28-20/h1-11H,12-14H2
InChIKeyMBGPPCJYYUGBRD-UHFFFAOYSA-N
XLogP5.23
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 5198601
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243115
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515453
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 47004092
2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 51366873

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one (CID 5198802) is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2cccc(Br)c2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is MBGPPCJYYUGBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O3S/c24-17-5-3-4-16(10-17)13-30-23-25-19-7-2-1-6-18(19)22(27)26(23)12-15-8-9-20-21(11-15)29-14-28-20/h1-11H,12-14H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 481.37 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 5198802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).