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

C21H18N2OS — CID 724930

IUPAC3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3ncn(Cc4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C21H18N2OS/c1-2-15-8-10-17(11-9-15)18-13-25-20-19(18)21(24)23(14-22-20)12-16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3
InChIKeyFYPVYOPNQQQIRT-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.74
Rot. Bonds4

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

3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 724930) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID724930
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3ncn(Cc4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C21H18N2OS/c1-2-15-8-10-17(11-9-15)18-13-25-20-19(18)21(24)23(14-22-20)12-16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3
InChIKeyFYPVYOPNQQQIRT-UHFFFAOYSA-N
XLogP4.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
3-[(3-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673679
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
5-(4-methylphenyl)-3-[(3-phenoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 40873205
3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 7729554
3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 20999101
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149
5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 1191816
3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2076427
ethyl 3-[[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842415

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 724930) is 3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one is CCc1ccc(-c2csc3ncn(Cc4ccccc4)c(=O)c23)cc1.
What is the InChIKey of 3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FYPVYOPNQQQIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-2-15-8-10-17(11-9-15)18-13-25-20-19(18)21(24)23(14-22-20)12-16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3.
What are the key properties of 3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 346.46 g/mol, XLogP of 4.74, 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-ethylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 724930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).