3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one

C24H17BrN2O3S — CID 1412376

IUPAC3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2ncn(CC(=O)c3cc4ccccc4o3)c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C24H17BrN2O3S/c1-2-20-21(14-7-9-16(25)10-8-14)22-23(31-20)26-13-27(24(22)29)12-17(28)19-11-15-5-3-4-6-18(15)30-19/h3-11,13H,2,12H2,1H3
InChIKeyVUOICYVKSHZNLB-UHFFFAOYSA-N
MW493.38 g/mol
LogP6.08
Rot. Bonds5

About 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one

3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1412376) has the molecular formula C24H17BrN2O3S and a molecular weight of 493.38 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID1412376
Molecular FormulaC24H17BrN2O3S
Molecular Weight493.38 g/mol
Exact Mass492.01
IUPAC Name3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2ncn(CC(=O)c3cc4ccccc4o3)c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C24H17BrN2O3S/c1-2-20-21(14-7-9-16(25)10-8-14)22-23(31-20)26-13-27(24(22)29)12-17(28)19-11-15-5-3-4-6-18(15)30-19/h3-11,13H,2,12H2,1H3
InChIKeyVUOICYVKSHZNLB-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-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 40913855
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-diethylacetamide
CID 23410605
5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one
CID 23411731
3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 23411006
N-(4-anilinophenyl)-2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23410034
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 23409364
N'-acetyl-2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetohydrazide
CID 23410252
3-[2-(5-bromo-1-benzofuran-2-yl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40913892
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide
CID 23410646
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butan-2-ylacetamide
CID 23410685
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 1412322
2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 23410526

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 1412376) is 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1sc2ncn(CC(=O)c3cc4ccccc4o3)c(=O)c2c1-c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VUOICYVKSHZNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O3S/c1-2-20-21(14-7-9-16(25)10-8-14)22-23(31-20)26-13-27(24(22)29)12-17(28)19-11-15-5-3-4-6-18(15)30-19/h3-11,13H,2,12H2,1H3.
What are the key properties of 3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[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-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1412376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).