Basic information
- CAS
301694-13-3- Standard SMILES
COC(=O)c1c(NC(=O)COc2ccc(Cl)c(C)c2)sc2c1CCCC2- InChIKey
WTWBIUSWFZILRY-UHFFFAOYSA-N- Molecular formula
- C19H20ClNO4S
- Average molar mass
- 393.9 g/mol
- Monoisotopic mass
- 393.080157
Names & identifiers
- Preferred name
- Methyl 2-{[(4-chloro-3-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- English name
- Methyl 2-{[(4-chloro-3-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- Molecular formula
- C19H20ClNO4S
- Molecular weight
- 393.89
Names & synonyms
AKOS002263026ST50182216methyl 2-[2-(4-chloro-3-methylphenoxy)acetylamino]-4,5,6,7-tetrahydrobenzo[b]t hiophene-3-carboxylatemethyl 2-{[(4-chloro-3-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateBenzo[b]thiophene-3-carboxylic acid, 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-, methyl ester
Database identifiers
- CAS
301694-13-3- PubChem CID
- 978710
- EC Number
- 144-615-3
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 92.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 520
Physicochemical properties
- Boiling point
- 630.562 · 630.562±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.343 · 1.343±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.361 · 12.361±0.20(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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