2-(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acid
Basic information
- CAS
726151-17-3- Standard SMILES
Cc1sc2ncnc(Sc3ccccc3C(=O)O)c2c1C- InChIKey
TZPXEPYUAQIFRO-UHFFFAOYSA-N- Molecular formula
- C15H12N2O2S2
- Average molar mass
- 316.4 g/mol
- Monoisotopic mass
- 316.03401998
Names & identifiers
- Preferred name
- 2-(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acid
- IUPAC
- 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acid
Names & synonyms
726151-17-32-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acidDTXSID401331226RefChem:458443DTXCID8017606292-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)benzoic acid2-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-benzoic acidA1A5C2-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]benzoic acidMLS000773492CHEMBL1327902HMS2712G06
Show more names
BEB15117SBB077999AKOS000118651SMR000364244EN300-04588G30357SR-01000752700SR-01000752700-2
Database identifiers
- CAS
726151-17-3- PubChem CID
- 2384232
- DTXSID
DTXSID401331226- ChEMBL
CHEMBL1327902- EC Number
- 109-812-0
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 396
Experimental & physicochemical properties
Solubility46.9 [ug/mL] (The mean of the results at pH 7.4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Related reactions
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Compound notes
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