2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H15FN2OS — CID 167495691

IUPAC2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccc(F)cc2)sc2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C20H15FN2OS/c1-12-17-19(24)22-16(11-13-5-3-2-4-6-13)23-20(17)25-18(12)14-7-9-15(21)10-8-14/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyUSQCZIRCAZDWOM-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.69
Rot. Bonds3

About 2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167495691) has the molecular formula C20H15FN2OS and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167495691
Molecular FormulaC20H15FN2OS
Molecular Weight350.42 g/mol
Exact Mass350.09
IUPAC Name2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccc(F)cc2)sc2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C20H15FN2OS/c1-12-17-19(24)22-16(11-13-5-3-2-4-6-13)23-20(17)25-18(12)14-7-9-15(21)10-8-14/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyUSQCZIRCAZDWOM-UHFFFAOYSA-N
XLogP4.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55025830
2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60518739
5-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52553850
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
5-methyl-6-phenyl-2-thiophen-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52693465
2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167813649
2,5-dimethyl-6-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110167649
2-benzyl-N-[1-(2-methoxyphenyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544935
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890552

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 167495691) is 2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(-c2ccc(F)cc2)sc2nc(Cc3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is USQCZIRCAZDWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2OS/c1-12-17-19(24)22-16(11-13-5-3-2-4-6-13)23-20(17)25-18(12)14-7-9-15(21)10-8-14/h2-10H,11H2,1H3,(H,22,23,24).
What are the key properties of 2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 350.42 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167495691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).