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Basic information
- Standard SMILES
COC(=O)C1=Cc2cc(-c3cc(C)cs3)ccc2S(=O)(=O)CC1- InChIKey
IHTXCUMYWMYZCL-UHFFFAOYSA-N- Molecular formula
- C17H16O4S2
- Average molar mass
- 348.4 g/mol
- Monoisotopic mass
- 348.04900133
Names & identifiers
- Preferred name
- Methyl 7-(4-methyl-2-thienyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
- IUPAC
- methyl 7-(4-methylthiophen-2-yl)-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxylate
Names & synonyms
SCHEMBL7969815IHTXCUMYWMYZCL-UHFFFAOYSA-Nmethyl 7-(4-methyl-2-thienyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
Database identifiers
- PubChem CID
- 21995692
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 590
Related reactions
4 records
Compound notes
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