3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one

C21H17BrN2OS — CID 23411006

IUPAC3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2ncn(Cc3ccccc3)c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2OS/c1-2-17-18(15-8-10-16(22)11-9-15)19-20(26-17)23-13-24(21(19)25)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3
InChIKeyFBYWKNLQRHQVML-UHFFFAOYSA-N
MW425.35 g/mol
LogP5.50
Rot. Bonds4

About 3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one

3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 23411006) has the molecular formula C21H17BrN2OS and a molecular weight of 425.35 g/mol. Its IUPAC name is 3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID23411006
Molecular FormulaC21H17BrN2OS
Molecular Weight425.35 g/mol
Exact Mass424.02
IUPAC Name3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2ncn(Cc3ccccc3)c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2OS/c1-2-17-18(15-8-10-16(22)11-9-15)19-20(26-17)23-13-24(21(19)25)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3
InChIKeyFBYWKNLQRHQVML-UHFFFAOYSA-N
XLogP5.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one
CID 23411731
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,N-diethylacetamide
CID 23410605
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 23409364
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 1412376
5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23411459
N'-acetyl-2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetohydrazide
CID 23410252
3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 1194097
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butan-2-ylacetamide
CID 23410685
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-butylacetamide
CID 23410646
2-[[2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 23410526
2-[5-(4-bromophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 28528240

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 23411006) is 3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1sc2ncn(Cc3ccccc3)c(=O)c2c1-c1ccc(Br)cc1.
What is the InChIKey of 3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is FBYWKNLQRHQVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2OS/c1-2-17-18(15-8-10-16(22)11-9-15)19-20(26-17)23-13-24(21(19)25)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3.
What are the key properties of 3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 425.35 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23411006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).