Basic information
- CAS
80128-91-2- Standard SMILES
CC(C)C(=O)Oc1cc2c(cc1OC(=O)C(C)C)C(CSc1nnnn1C)N(C(=O)OCC(Cl)(Cl)Cl)CC2- InChIKey
RJMZYPJBILDMJO-UHFFFAOYSA-N- Molecular formula
- C23H28Cl3N5O6S
- Average molar mass
- 608.9 g/mol
Names & identifiers
- Preferred name
- 2,2,2-trichloroethyl 6,7-bis(2-methylpropanoyloxy)-1-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
- IUPAC
- 2,2,2-trichloroethyl 6,7-bis(2-methylpropanoyloxy)-1-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
- English name
- 2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-6,7-bis(2-methyl-1-oxopropoxy)-1-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-, 2,2,2-trichloroethyl ester
- Molecular formula
- C23H28Cl3N5O6S
- Molecular weight
- 0
Names & synonyms
SCHEMBL111613112(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-6,7-bis(2-methyl-1-oxopropoxy)-1-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-, 2,2,2-trichloroethyl ester
Database identifiers
- CAS
80128-91-2
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 151 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 851
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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