5-Bromo-3-[[1,3]dioxan-5-yl-(trans-4-methyl-cyclohexanecarbonyl)-amino]-thiophene-2-carboxylic acid methyl ester
Basic information
- Standard SMILES
COC(=O)c1sc(Br)cc1N(C(=O)C1CCC(C)CC1)C1COCOC1- InChIKey
QRHBBGITAUTBKO-UHFFFAOYSA-N- Molecular formula
- C18H24BrNO5S
- Average molar mass
- 446.4 g/mol
- Monoisotopic mass
- 445.05586
Names & identifiers
- Preferred name
- 5-Bromo-3-[[1,3]dioxan-5-yl-(trans-4-methyl-cyclohexanecarbonyl)-amino]-thiophene-2-carboxylic acid methyl ester
- IUPAC
- methyl 5-bromo-3-[1,3-dioxan-5-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
Names & synonyms
SCHEMBL2108455SCHEMBL2108456QRHBBGITAUTBKO-HAQNSBGRSA-N5-bromo-3-[[1,3]dioxan-5-yl-(trans-4-methyl-cyclohexanecarbonyl)-amino]-thiophene-2-carboxylic acid methyl ester
Database identifiers
- PubChem CID
- 57795454
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 93.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 508
Related reactions
2 records
Compound notes
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