Methyl 2-(2-amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahy dro-1(4H)-quinolinyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Basic information
- CAS
312512-59-7- Standard SMILES
COC(=O)c1c(N2C(N)=C(C#N)C(c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)sc2c1CCCC2- InChIKey
GHUBZCWQQWKGFH-UHFFFAOYSA-N- Molecular formula
- C28H28ClN3O3S
- Average molar mass
- 522.1 g/mol
- Monoisotopic mass
- 521.1539906
Names & identifiers
- Preferred name
- Methyl 2-(2-amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahy dro-1(4H)-quinolinyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- methyl 2-[2-amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Names & synonyms
312512-59-7RefChem:813219648-918-6Methyl 2-(2-amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahy dro-1(4H)-quinolinyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateMethyl 2-(2-amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-1(4H)-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylatemethyl 2-[2-amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-1(4H)-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateSTK759638AKOS001742562AKOS022016452SR-01000523125SR-01000523125-1METHYL 2-(2-AMINO-4-(4-CHLOROPHENYL)-3-CYANO-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-1(4H)-QUINOLINYL)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE
Database identifiers
- CAS
312512-59-7- PubChem CID
- 4579503
- EC Number
- 648-918-6
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,050
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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