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

C22H19FN2O2S — CID 28889797

IUPAC2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2c(C)sc3nc(Cc4ccccc4F)[nH]c(=O)c23)cc1C
InChIInChI=1S/C22H19FN2O2S/c1-12-10-15(8-9-17(12)27-3)19-13(2)28-22-20(19)21(26)24-18(25-22)11-14-6-4-5-7-16(14)23/h4-10H,11H2,1-3H3,(H,24,25,26)
InChIKeyKPQPQUNCYVWSEW-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.01
Rot. Bonds4

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

2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28889797) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28889797
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2c(C)sc3nc(Cc4ccccc4F)[nH]c(=O)c23)cc1C
InChIInChI=1S/C22H19FN2O2S/c1-12-10-15(8-9-17(12)27-3)19-13(2)28-22-20(19)21(26)24-18(25-22)11-14-6-4-5-7-16(14)23/h4-10H,11H2,1-3H3,(H,24,25,26)
InChIKeyKPQPQUNCYVWSEW-UHFFFAOYSA-N
XLogP5.01
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868669
5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890227
2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167813649
5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889882
5-(2-bromo-5-methylphenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890199
2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868656
5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890403
5-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52553850
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 30740137
2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890432
5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889653
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28889797) is 2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2c(C)sc3nc(Cc4ccccc4F)[nH]c(=O)c23)cc1C.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KPQPQUNCYVWSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-12-10-15(8-9-17(12)27-3)19-13(2)28-22-20(19)21(26)24-18(25-22)11-14-6-4-5-7-16(14)23/h4-10H,11H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 394.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28889797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).