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

C21H18N2OS — CID 28888109

IUPAC5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3nc(-c4cccc(C)c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H18N2OS/c1-3-14-7-9-15(10-8-14)17-12-25-21-18(17)20(24)22-19(23-21)16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H,22,23,24)
InChIKeyCCTQITGOJZYDHW-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.19
Rot. Bonds3

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

5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28888109) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28888109
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3nc(-c4cccc(C)c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H18N2OS/c1-3-14-7-9-15(10-8-14)17-12-25-21-18(17)20(24)22-19(23-21)16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H,22,23,24)
InChIKeyCCTQITGOJZYDHW-UHFFFAOYSA-N
XLogP5.19
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868698
2-(2,6-difluorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889403
5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888244
2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40517093
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
5-(4-ethylphenyl)-2-[(2-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890107
2-amino-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 82055587
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2075669
2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839419
5-(4-bromophenyl)-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889218
2-(2-chlorophenyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868492
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782014

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28888109) is 5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CCc1ccc(-c2csc3nc(-c4cccc(C)c4)[nH]c(=O)c23)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CCTQITGOJZYDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-3-14-7-9-15(10-8-14)17-12-25-21-18(17)20(24)22-19(23-21)16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H,22,23,24).
What are the key properties of 5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 346.46 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28888109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).