2,5-Dimethyl-4-(((2-thienylmethyl)amino)sulfonyl)-3-furancarboxylic acid
Basic information
- CAS
306936-40-3- Standard SMILES
Cc1oc(C)c(S(=O)(=O)NCc2cccs2)c1C(=O)O- InChIKey
BXMCNOINQHTKEJ-UHFFFAOYSA-N- Molecular formula
- C12H13NO5S2
- Average molar mass
- 315.4 g/mol
- Monoisotopic mass
- 315.02351486
Names & identifiers
- Preferred name
- 2,5-Dimethyl-4-(((2-thienylmethyl)amino)sulfonyl)-3-furancarboxylic acid
- IUPAC
- 2,5-dimethyl-4-(thiophen-2-ylmethylsulfamoyl)furan-3-carboxylic acid
- English name
- 2,5-Dimethyl-4-(2-thienylaminosulphonyl)furan-3-carboxylic acid
- Molecular formula
- C12H13NO5S2
- Molecular weight
- 315.37
Names & synonyms
2,5-DIMETHYL-4-[[(2-THIENYLMETHYL)AMINO]SULFONYL]-3-FURANCARBOXYLIC ACID2,5-Dimethyl-4-(((2-thienylmethyl)amino)sulfonyl)-3-furancarboxylic acidRefChem:247590306936-40-32,5-Dimethyl-4-(N-(thiophen-2-ylmethyl)sulfamoyl)furan-3-carboxylic acid2,5-dimethyl-4-{[(thiophen-2-yl)methyl]sulfamoyl}furan-3-carboxylic acidMaybridge1_008466MLS000850978CHEMBL1525254HMS565I18DTXSID201150402HMS2786E24
Show more names
BUTTPARK 96\57-622,5-DIMETHYL-4-[(2-THIENYLMETHYL)2,5-DIMETHYL-4-(2-THIENYLAMINOSULPHONYL)2,5-Dimethyl-4-(2-thienylaminosulphonyl)furan-3-carboxylic acid2,5-DIMETHYL-4-([(2-THIENYLMETHYL)AMINO]SULFONYL)-3-FUROIC ACID2,5-dimethyl-4-(thiophen-2-ylmethylsulfamoyl)-3-furancarboxylic acid3-Furancarboxylic acid, 2,5-dimethyl-4-[[(2-thienylmethyl)amino]sulfonyl]-
2,5-Dimethyl-4-[(2-thienylmethyl)amino]sulfonyl]-3-furoic acid2,5-dimethyl-4-(thiophen-2-ylmethylsulfamoyl)furan-3-carboxylic acidCCG-43258MFCD02180782AKOS009096472SMR000456995SR-01000633193-12,5-dimethyl-4-{[(2-thienylmethyl)amino]sulfonyl}-3-furoic acid
Database identifiers
- CAS
306936-40-3- PubChem CID
- 2736308
- DTXSID
DTXSID201150402- ChEMBL
CHEMBL1525254
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 461
Experimental & physicochemical properties
Solubility>47.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 167 °C · 167 °C
- Boiling point
- 518.4 · 518.4±60.0 °C(Predicted)
- Density
- 1.446 · 1.446±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- pka
- 3.91 · 3.91±0.46(Predicted)
- CAS DataBase Reference
- 306936 · 306936-40-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
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Compound notes
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