2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C12H8ClFN2OS — CID 136987486

IUPAC2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccc(Cl)c2F)nc2c1CSC2
InChIInChI=1S/C12H8ClFN2OS/c13-8-3-1-2-6(10(8)14)11-15-9-5-18-4-7(9)12(17)16-11/h1-3H,4-5H2,(H,15,16,17)
InChIKeyXIQROWGFTHEIHT-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.98
Rot. Bonds1

About 2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136987486) has the molecular formula C12H8ClFN2OS and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136987486
Molecular FormulaC12H8ClFN2OS
Molecular Weight282.73 g/mol
Exact Mass282.00
IUPAC Name2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccc(Cl)c2F)nc2c1CSC2
InChIInChI=1S/C12H8ClFN2OS/c13-8-3-1-2-6(10(8)14)11-15-9-5-18-4-7(9)12(17)16-11/h1-3H,4-5H2,(H,15,16,17)
InChIKeyXIQROWGFTHEIHT-UHFFFAOYSA-N
XLogP2.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-{[(4-Chlorophenyl)sulfanyl]methyl}-2-phenyl-4-pyrimidinol
CID 135472884
2-(4-Chlorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4(3H)-one
CID 135418913
2-(3-chloro-4-fluorophenyl)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one
CID 135473108
2-(3-chloro-4-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one
CID 135418978
2-(5-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one
CID 57898602
2-(4-chloro-2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one
CID 59686299
2-(2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one
CID 71175548
2-(3-Chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one
CID 123731880
2-(5-chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopentapyrimidin-4-ol
CID 135598597
2-(5-Chloro-2-fluoro-phenyl)-6,6-dimethyl-6,7-dihydro-5H-cyclopentapyrimidin-4-ol
CID 135598598
2-(5-Chloro-2-fluorophenyl)-6,7-dihydro-1H-cyclopenta[d]pyrimidin-4(5H)-one
CID 135741822
2-(5-Chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-ol
CID 136007997

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 136987486) is 2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2cccc(Cl)c2F)nc2c1CSC2.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is XIQROWGFTHEIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2OS/c13-8-3-1-2-6(10(8)14)11-15-9-5-18-4-7(9)12(17)16-11/h1-3H,4-5H2,(H,15,16,17).
What are the key properties of 2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 282.73 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136987486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).