Basic information
- CAS
380644-73-5- Standard SMILES
CCOC(=O)c1c(NC=C2C(=O)N(c3ccc(C)cc3)N=C2C)sc2c1CCCCC2- InChIKey
RVEYWVSGAXSZJH-UHFFFAOYSA-N- Molecular formula
- C24H27N3O3S
- Average molar mass
- 437.6 g/mol
- Monoisotopic mass
- 437.17731291
Names & identifiers
- Preferred name
- CID 6801597
- IUPAC
- ethyl 2-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- English name
- ethyl 2-({[3-methyl-1-(4-methylphenyl)-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- Molecular formula
- C24H27N3O3S
- Molecular weight
- 437.55
Names & synonyms
ethyl 2-({[3-methyl-1-(4-methylphenyl)-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-[[[1,5-dihydro-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-ylidene]methyl]amino]-5,6,7,8-tetrahydro-, ethyl ester
Database identifiers
- CAS
380644-73-5- PubChem CID
- 6801597
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 99.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 744
Physicochemical properties
- Boiling point
- 594.7 · 594.7±60.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 6.99 · 6.99±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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