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

C27H22N2OS — CID 28868698

IUPAC2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3nc(C(c4ccccc4)c4ccccc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C27H22N2OS/c1-2-18-13-15-19(16-14-18)22-17-31-27-24(22)26(30)28-25(29-27)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,23H,2H2,1H3,(H,28,29,30)
InChIKeyYENHHETZJMRETH-UHFFFAOYSA-N
MW422.55 g/mol
LogP6.39
Rot. Bonds5

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

2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868698) has the molecular formula C27H22N2OS and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868698
Molecular FormulaC27H22N2OS
Molecular Weight422.55 g/mol
Exact Mass422.15
IUPAC Name2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3nc(C(c4ccccc4)c4ccccc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C27H22N2OS/c1-2-18-13-15-19(16-14-18)22-17-31-27-24(22)26(30)28-25(29-27)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,23H,2H2,1H3,(H,28,29,30)
InChIKeyYENHHETZJMRETH-UHFFFAOYSA-N
XLogP6.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888109
5-(4-ethylphenyl)-2-[(2-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890107
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522
5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888244
ethyl (2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetate
CID 40854555
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
5-(4-propan-2-ylphenyl)-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868463
4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575504
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868698) is 2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CCc1ccc(-c2csc3nc(C(c4ccccc4)c4ccccc4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YENHHETZJMRETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2OS/c1-2-18-13-15-19(16-14-18)22-17-31-27-24(22)26(30)28-25(29-27)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,23H,2H2,1H3,(H,28,29,30).
What are the key properties of 2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 422.55 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).