Basic information
- Standard SMILES
COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCC(n2cncn2)CC1- InChIKey
TVBKEAOZYWOCNJ-UHFFFAOYSA-N- Molecular formula
- C28H38N4O3S
- Average molar mass
- 510.7 g/mol
- Monoisotopic mass
- 510.26646226
Names & identifiers
- Preferred name
- 5-(3,3-Dimethyl-but-1-ynyl)-3-[(trans-4-methyl-cyclohexanecarbonyl)-(4-[1,2,4]triazol-1-yl-cyclohexyl)-amino]-thiophene-2-carboxylic acid methyl ester
- IUPAC
- methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate
Names & synonyms
SCHEMBL102054SCHEMBL137809TVBKEAOZYWOCNJ-IJDVVPKISA-N5-(3,3-dimethyl-but-1-ynyl)-3-[(trans-4-methyl-cyclohexanecarbonyl)-(4-[1,2,4]triazol-1-yl-cyclohexyl)-amino]-thiophene-2-carboxylic acid methyl ester
Database identifiers
- PubChem CID
- 59859166
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 846
Related reactions
1 records
Compound notes
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