3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one

C24H17BrN2O3S — CID 40913892

IUPAC3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3ncn(CC(=O)c4cc5cc(Br)ccc5o4)c(=O)c23)cc1
InChIInChI=1S/C24H17BrN2O3S/c1-2-14-3-5-15(6-4-14)18-12-31-23-22(18)24(29)27(13-26-23)11-19(28)21-10-16-9-17(25)7-8-20(16)30-21/h3-10,12-13H,2,11H2,1H3
InChIKeyCZXLYIKXPFKXOF-UHFFFAOYSA-N
MW493.38 g/mol
LogP6.08
Rot. Bonds5

About 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 40913892) has the molecular formula C24H17BrN2O3S and a molecular weight of 493.38 g/mol. Its IUPAC name is 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID40913892
Molecular FormulaC24H17BrN2O3S
Molecular Weight493.38 g/mol
Exact Mass492.01
IUPAC Name3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3ncn(CC(=O)c4cc5cc(Br)ccc5o4)c(=O)c23)cc1
InChIInChI=1S/C24H17BrN2O3S/c1-2-14-3-5-15(6-4-14)18-12-31-23-22(18)24(29)27(13-26-23)11-19(28)21-10-16-9-17(25)7-8-20(16)30-21/h3-10,12-13H,2,11H2,1H3
InChIKeyCZXLYIKXPFKXOF-UHFFFAOYSA-N
XLogP6.08
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 20999101
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 40913855
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40913904
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 1412376
propan-2-yl 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913878
N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40874829
N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
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
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-fluorophenyl)-3-[2-oxo-2-(4-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629294

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 40913892) is 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one is CCc1ccc(-c2csc3ncn(CC(=O)c4cc5cc(Br)ccc5o4)c(=O)c23)cc1.
What is the InChIKey of 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CZXLYIKXPFKXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O3S/c1-2-14-3-5-15(6-4-14)18-12-31-23-22(18)24(29)27(13-26-23)11-19(28)21-10-16-9-17(25)7-8-20(16)30-21/h3-10,12-13H,2,11H2,1H3.
What are the key properties of 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 493.38 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40913892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).