methyl 4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)benzoate
Basic information
- CAS
370856-24-9- Standard SMILES
COC(=O)c1ccc(C2NC(=O)c3c(sc(C)c3C)N2)cc1- InChIKey
KCLNLMWODZAWJN-UHFFFAOYSA-N- Molecular formula
- C16H16N2O3S
- Average molar mass
- 316.4 g/mol
- Monoisotopic mass
- 316.08816355
Names & identifiers
- Preferred name
- methyl 4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)benzoate
- IUPAC
- methyl 4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)benzoate
Names & synonyms
methyl 4-(5,6-dimethyl-4-oxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-2-yl)benzoatemethyl 4-(5,6-dimethyl-4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-2-yl)benzoate370856-24-9MLS000780458CHEMBL1489543DTXSID501331348HMS2789H24STK977946STL589943AKOS022090900SMR000424751EU-0075319
Show more names
SR-01000109956SR-01000109956-1methyl 4-(4-hydroxy-5,6-dimethyl-1,2-dihydrothieno[2,3-d]pyrimidin-2-yl)benzoate4-(5,6-Dimethyl-4-oxo-1,2,3,4-tetrahydro-thieno[2,3-d]pyrimidin-2-yl)-benzoic acid methyl ester
Database identifiers
- CAS
370856-24-9- PubChem CID
- 3528048
- DTXSID
DTXSID501331348- ChEMBL
CHEMBL1489543
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 95.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 451
Experimental & physicochemical properties
Solubility14.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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