3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one

C22H17BrN2O2S — CID 20999101

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3ncn(CC(=O)c4ccc(Br)cc4)c(=O)c23)cc1
InChIInChI=1S/C22H17BrN2O2S/c1-2-14-3-5-15(6-4-14)18-12-28-21-20(18)22(27)25(13-24-21)11-19(26)16-7-9-17(23)10-8-16/h3-10,12-13H,2,11H2,1H3
InChIKeyUEGNRAAMYBCLCV-UHFFFAOYSA-N
MW453.36 g/mol
LogP5.33
Rot. Bonds5

About 3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 20999101) has the molecular formula C22H17BrN2O2S and a molecular weight of 453.36 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID20999101
Molecular FormulaC22H17BrN2O2S
Molecular Weight453.36 g/mol
Exact Mass452.02
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3ncn(CC(=O)c4ccc(Br)cc4)c(=O)c23)cc1
InChIInChI=1S/C22H17BrN2O2S/c1-2-14-3-5-15(6-4-14)18-12-28-21-20(18)22(27)25(13-24-21)11-19(26)16-7-9-17(23)10-8-16/h3-10,12-13H,2,11H2,1H3
InChIKeyUEGNRAAMYBCLCV-UHFFFAOYSA-N
XLogP5.33
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
5-(4-fluorophenyl)-3-[2-oxo-2-(4-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629294
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40913892
6-[2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 23408712
5-(4-ethoxyphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708384
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
butyl 4-[[2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 44640327
N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40874829
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclopropylacetamide
CID 9354159
N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 20999134

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 20999101) is 3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one is CCc1ccc(-c2csc3ncn(CC(=O)c4ccc(Br)cc4)c(=O)c23)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UEGNRAAMYBCLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2S/c1-2-14-3-5-15(6-4-14)18-12-28-21-20(18)22(27)25(13-24-21)11-19(26)16-7-9-17(23)10-8-16/h3-10,12-13H,2,11H2,1H3.
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 453.36 g/mol, XLogP of 5.33, 5 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]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 20999101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).