6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one

C11H11BrN2O2S — CID 19244986

IUPAC6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1sc2ncn(CCBr)c(=O)c2c1C
InChIInChI=1S/C11H11BrN2O2S/c1-6-8-10(17-9(6)7(2)15)13-5-14(4-3-12)11(8)16/h5H,3-4H2,1-2H3
InChIKeyLRHUZFFXTBBSHL-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.36
Rot. Bonds3

About 6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one

6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 19244986) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is 6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID19244986
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1sc2ncn(CCBr)c(=O)c2c1C
InChIInChI=1S/C11H11BrN2O2S/c1-6-8-10(17-9(6)7(2)15)13-5-14(4-3-12)11(8)16/h5H,3-4H2,1-2H3
InChIKeyLRHUZFFXTBBSHL-UHFFFAOYSA-N
XLogP2.36
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-acetyl-3-(3-hydroxypropyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 19245001
6-acetyl-3-hexyl-5-methylthieno[2,3-d]pyrimidin-4-one
CID 19244979
6-acetyl-3-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 19244967
6-acetyl-5-methyl-3-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 19244973
3-(2-cyanoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39159078
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411315
3-(2-amino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410239
N-butan-2-yl-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23941131
ethyl 4-(5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
CID 6618555
(4-ethoxyphenyl) 5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxylate
CID 15998645
5-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 60673835

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 19244986) is 6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one is CC(=O)c1sc2ncn(CCBr)c(=O)c2c1C.
What is the InChIKey of 6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LRHUZFFXTBBSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-6-8-10(17-9(6)7(2)15)13-5-14(4-3-12)11(8)16/h5H,3-4H2,1-2H3.
What are the key properties of 6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one?
6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 315.19 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-(2-bromoethyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19244986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).