3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C19H14ClFN2OS2 — CID 2155442

IUPAC3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3cccc(F)c3)n1-c1ccc(Cl)cc1)CCS2
InChIInChI=1S/C19H14ClFN2OS2/c20-13-4-6-15(7-5-13)23-18(24)17-16(8-9-25-17)22-19(23)26-11-12-2-1-3-14(21)10-12/h1-7,10H,8-9,11H2
InChIKeyCGXFLBUIVUNCFJ-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.97
Rot. Bonds4

About 3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155442) has the molecular formula C19H14ClFN2OS2 and a molecular weight of 404.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155442
Molecular FormulaC19H14ClFN2OS2
Molecular Weight404.92 g/mol
Exact Mass404.02
IUPAC Name3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3cccc(F)c3)n1-c1ccc(Cl)cc1)CCS2
InChIInChI=1S/C19H14ClFN2OS2/c20-13-4-6-15(7-5-13)23-18(24)17-16(8-9-25-17)22-19(23)26-11-12-2-1-3-14(21)10-12/h1-7,10H,8-9,11H2
InChIKeyCGXFLBUIVUNCFJ-UHFFFAOYSA-N
XLogP4.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871298
{[3-(4-Chloro-3-methylphenyl)-6-(4-fluorophenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 3539549
2-(Benzylsulfanyl)-1-(4-chlorophenyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23704118
2-(Benzylsulfanyl)-1-(4-fluorophenyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23706068
N-(4-chlorophenyl)-2-{[4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135547765
(7E)-3-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
CID 155542372
N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
CID 135411089
N-(2-fluorophenyl)-2-((4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155184
N-(3-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155206
2-((3-fluorobenzyl)thio)-3-(p-tolyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155215
2-((4-fluorobenzyl)thio)-3-(p-tolyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155216
N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135486372

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155442) is 3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=c1c2c(nc(SCc3cccc(F)c3)n1-c1ccc(Cl)cc1)CCS2.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is CGXFLBUIVUNCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2OS2/c20-13-4-6-15(7-5-13)23-18(24)17-16(8-9-25-17)22-19(23)26-11-12-2-1-3-14(21)10-12/h1-7,10H,8-9,11H2.
What are the key properties of 3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 404.92 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).