3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one

C15H11BrN2O2S — CID 102685418

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC(=O)c3ccc(Br)cc3)cnc12
InChIInChI=1S/C15H11BrN2O2S/c1-9-7-21-14-13(9)17-8-18(15(14)20)6-12(19)10-2-4-11(16)5-3-10/h2-5,7-8H,6H2,1H3
InChIKeyYPNRJGIRQPTTCP-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.41
Rot. Bonds3

About 3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one

3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 102685418) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID102685418
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CC(=O)c3ccc(Br)cc3)cnc12
InChIInChI=1S/C15H11BrN2O2S/c1-9-7-21-14-13(9)17-8-18(15(14)20)6-12(19)10-2-4-11(16)5-3-10/h2-5,7-8H,6H2,1H3
InChIKeyYPNRJGIRQPTTCP-UHFFFAOYSA-N
XLogP3.41
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-3-(3-methyl-2-oxobutyl)thieno[3,2-d]pyrimidin-4-one
CID 102685394
2-(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 102685784
N-cyclopropyl-N-methyl-2-(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 102685631
3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685321
7-methyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 102685602
3-heptyl-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685714
7-methyl-3-(3-methylbut-3-enyl)thieno[3,2-d]pyrimidin-4-one
CID 102685683
3-(3-bromo-2-methylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685349
3-(3-hydroxy-2,2-dimethylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 39796651
3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 20999101
3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid
CID 102685307
N-(4-methylcyclohexyl)-2-(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 146130124

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one (CID 102685418) is 3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(CC(=O)c3ccc(Br)cc3)cnc12.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is YPNRJGIRQPTTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c1-9-7-21-14-13(9)17-8-18(15(14)20)6-12(19)10-2-4-11(16)5-3-10/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 363.24 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethyl]-7-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 102685418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).