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

C13H8ClFN2OS — CID 135526781

IUPAC2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C13H8ClFN2OS/c14-6-11-16-9-5-10(19-12(9)13(18)17-11)7-1-3-8(15)4-2-7/h1-5H,6H2,(H,16,17,18)
InChIKeyPOQSONIXXQIFSS-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.53
Rot. Bonds2

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

2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135526781) has the molecular formula C13H8ClFN2OS and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135526781
Molecular FormulaC13H8ClFN2OS
Molecular Weight294.74 g/mol
Exact Mass294.00
IUPAC Name2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C13H8ClFN2OS/c14-6-11-16-9-5-10(19-12(9)13(18)17-11)7-1-3-8(15)4-2-7/h1-5H,6H2,(H,16,17,18)
InChIKeyPOQSONIXXQIFSS-UHFFFAOYSA-N
XLogP3.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-phenyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 135468292
2-(chloromethyl)-6-(4-chlorophenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 135490253
2-(chloromethyl)-6-methyl-5-phenyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 2393069
3-amino-2-methyl-6-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 793586
2-phenyl-6,7-dihydropyrrolo[1,2-a]thieno[3,2-d]pyrimidin-9(5H)-one
CID 900065
2-Methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 730299
2-(tert-butylamino)-6-(p-tolyl)-3H-thieno[3,2-d]pyrimidin-4-one hydrochloride
CID 136242967
2-(chloromethyl)-5-phenyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 2374177
6-(4-fluorophenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 135463111
2-(tert-butylamino)-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one
CID 136299479
6-(4-fluorophenyl)-2-(isopropylamino)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136299545
2-benzyl-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 902241

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 135526781) is 2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCl)nc2cc(-c3ccc(F)cc3)sc12.
What is the InChIKey of 2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is POQSONIXXQIFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2OS/c14-6-11-16-9-5-10(19-12(9)13(18)17-11)7-1-3-8(15)4-2-7/h1-5H,6H2,(H,16,17,18).
What are the key properties of 2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 294.74 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135526781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).