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

C20H14ClFN2OS — CID 167813649

IUPAC2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cc3ccccc3Cl)[nH]c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C20H14ClFN2OS/c1-11-17(12-6-8-14(22)9-7-12)18-19(25)23-16(24-20(18)26-11)10-13-4-2-3-5-15(13)21/h2-9H,10H2,1H3,(H,23,24,25)
InChIKeyAWOYZZNJFUJAKW-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.34
Rot. Bonds3

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

2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167813649) has the molecular formula C20H14ClFN2OS and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167813649
Molecular FormulaC20H14ClFN2OS
Molecular Weight384.86 g/mol
Exact Mass384.05
IUPAC Name2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cc3ccccc3Cl)[nH]c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C20H14ClFN2OS/c1-11-17(12-6-8-14(22)9-7-12)18-19(25)23-16(24-20(18)26-11)10-13-4-2-3-5-15(13)21/h2-9H,10H2,1H3,(H,23,24,25)
InChIKeyAWOYZZNJFUJAKW-UHFFFAOYSA-N
XLogP5.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890227
2-(2-chlorophenyl)-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868501
5-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52553850
2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889797
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60518556
2-[(2,4-dichlorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868669
2-[(2,4-dichlorophenyl)methyl]-5-(3-methoxyphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868656
6-methyl-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78838459
5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890403
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
5-(4-fluorophenyl)-6-methyl-2-(6-oxo-1H-pyridazin-3-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167920942

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 167813649) is 2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(Cc3ccccc3Cl)[nH]c(=O)c2c1-c1ccc(F)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AWOYZZNJFUJAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2OS/c1-11-17(12-6-8-14(22)9-7-12)18-19(25)23-16(24-20(18)26-11)10-13-4-2-3-5-15(13)21/h2-9H,10H2,1H3,(H,23,24,25).
What are the key properties of 2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 384.86 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167813649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).