3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one

C14H11BrN2OS — CID 66308556

IUPAC3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2csc3ccccc23)c(=O)c1Br
InChIInChI=1S/C14H11BrN2OS/c1-9-13(15)14(18)17(8-16-9)6-10-7-19-12-5-3-2-4-11(10)12/h2-5,7-8H,6H2,1H3
InChIKeyBIIFQQPSVFKONY-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.58
Rot. Bonds2

About 3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one

3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one (PubChem CID 66308556) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one
PubChem CID66308556
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2csc3ccccc23)c(=O)c1Br
InChIInChI=1S/C14H11BrN2OS/c1-9-13(15)14(18)17(8-16-9)6-10-7-19-12-5-3-2-4-11(10)12/h2-5,7-8H,6H2,1H3
InChIKeyBIIFQQPSVFKONY-UHFFFAOYSA-N
XLogP3.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-3-[(3-fluorophenyl)methyl]-6-thiophen-3-ylpyrimidin-4-one
CID 21089607
5-(2-Chloroethyl)-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,12,14,16-hexaen-6-one
CID 139220520
2-(1-benzothiophen-3-yl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228755
1-[3-(1-Benzothiophen-3-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]ethanone
CID 9948281
3-(1-benzothiophen-3-yl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbaldehyde
CID 53711423
5-bromo-6-methyl-3-(2-phenylethyl)-2-(2-thienyl)-4(3H)-pyrimidinone
CID 57705258
2-(1-Benzothiophen-3-yl)-6,8-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 10686105
2-(1-Benzothiophen-3-yl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 10732399
2-(1-Benzothiophen-3-yl)-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 10779985
2-(1-Benzothiophen-3-yl)-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 10803580
6-(1-Benzothiophen-3-yl)-3-methyl-2-methylsulfanylpyrimidin-4-one
CID 42609516
1-(1-Benzothiophen-3-ylmethyl)-5-bromopyridin-2-one
CID 63198977

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one (CID 66308556) is 3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one is Cc1ncn(Cc2csc3ccccc23)c(=O)c1Br.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one?
The InChIKey is BIIFQQPSVFKONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c1-9-13(15)14(18)17(8-16-9)6-10-7-19-12-5-3-2-4-11(10)12/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one?
3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one has a molecular weight of 335.23 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66308556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).