(1)Benzothieno(2,3-d)pyrimidin-4-one, 5,6,7,8-tetrahydro-3-(4-fluorophenyl)-2-methyl-
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Basic information
- CAS
34387-08-1- Standard SMILES
Cc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCC3- InChIKey
BOVPWLXJWLKDKJ-UHFFFAOYSA-N- Molecular formula
- C17H15FN2OS
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.08891244
Names & identifiers
- Preferred name
- (1)Benzothieno(2,3-d)pyrimidin-4-one, 5,6,7,8-tetrahydro-3-(4-fluorophenyl)-2-methyl-
- IUPAC
- 3-(4-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- 3-(4-Fluorophenyl)-5,6,7,8-tetrahydro-2-methyl[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- Molecular formula
- C17H15FN2OS
- Molecular weight
- 314.38
Names & synonyms
BRN 056156234387-08-1(1)Benzothieno(2,3-d)pyrimidin-4-one, 5,6,7,8-tetrahydro-3-(4-fluorophenyl)-2-methyl-DTXSID701879583-(p-Fluorophenyl)-2-methyl-4-oxo-5,6-tetramethylenethieno(2,3-d)pyrimidineRefChem:203871DTXCID301104493-(4-Fluorophenyl)-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one3-(4-Fluorophenyl)-5,6,7,8-tetrahydro-2-methyl[1]benzothieno[2,3-d]pyrimidin-4(3H)-one[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2-methyl-
Database identifiers
- CAS
34387-08-1- PubChem CID
- 36818
- DTXSID
DTXSID70187958- Nikkaji
- J41.941I
Properties
Computed structural propertiesFilling in
- XLogP
- 3.8
- Topological polar surface area
- 60.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 489
Physicochemical properties
- Melting point
- 185 °C · 185 °C
- Boiling point
- 516.3 · 516.3±60.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- -0.4 · -0.40±0.20(Predicted)
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Compound notes
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