Basic information
- CAS
488083-94-9- Standard SMILES
CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)cnn2C)sc2c1CCCCC2- InChIKey
LRMGHJCXIOPIFH-UHFFFAOYSA-N- Molecular formula
- C18H21ClN4O3S2
- Average molar mass
- 441 g/mol
Names & identifiers
- Preferred name
- ethyl 2-[(4-chloro-2-methylpyrazole-3-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- English name
- ethyl 2-[({[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- Molecular formula
- C18H21ClN4O3S2
- Molecular weight
- 440.97
Names & synonyms
ethyl 2-({[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateethyl 2-[({[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateOprea1_141412STK315587AKOS000585748ethyl 2-[(4-chloro-2-methylpyrazole-3-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateAK-968/403550584H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-[[[[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino]thioxomethyl]amino]-5,6,7,8-tetrahydro-, ethyl ester
Database identifiers
- CAS
488083-94-9
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 611
Physicochemical properties
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 7.08 · 7.08±0.70(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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