2-({[3-(Ethoxycarbonyl)-6-tert-pentyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)cyclohexanecarboxylic acid
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Basic information
- CAS
1005245-16-8- Standard SMILES
CCOC(=O)c1c(NC(=O)C2CCCCC2C(=O)O)sc2c1CCC(C(C)(C)CC)C2- InChIKey
CHMCAONONXEMOV-UHFFFAOYSA-N- Molecular formula
- C24H35NO5S
- Average molar mass
- 449.6 g/mol
- Monoisotopic mass
- 449.22359439
Names & identifiers
- Preferred name
- 2-({[3-(Ethoxycarbonyl)-6-tert-pentyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)cyclohexanecarboxylic acid
- IUPAC
- 2-[[3-ethoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
- English name
- 2-({[3-(ethoxycarbonyl)-6-tert-pentyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)cyclohexanecarboxylic acid
- Molecular formula
- C24H35NO5S
- Molecular weight
- 449.6034
Names & synonyms
2-({[3-(ethoxycarbonyl)-6-tert-pentyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)cyclohexanecarboxylic acid2-{N-[6-(1,1-dimethylpropyl)-3-(ethoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thio phen-2-yl]carbamoyl}cyclohexanecarboxylic acidUNM000000708101Oprea1_449361SCHEMBL918761STK398128AKOS0037966912-[[3-ethoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acidST028686AK-968/409402912-{[3-(ETHOXYCARBONYL)-6-(2-METHYLBUTAN-2-YL)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL]CARBAMOYL}CYCLOHEXANE-1-CARBOXYLIC ACID2-{[3-(ethoxycarbonyl)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid
Database identifiers
- CAS
1005245-16-8- PubChem CID
- 3940281
Properties
Computed structural propertiesFilling in
- XLogP
- 6.4
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 681
Related reactions
0 records
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Compound notes
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