2-((4-Nitrobenzoyl)amino)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Basic information
- CAS
609796-11-4- Standard SMILES
O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccc([N+](=O)[O-])cc1- InChIKey
VETIMHIGJSBRRG-UHFFFAOYSA-N- Molecular formula
- C22H20N4O4S
- Average molar mass
- 436.5 g/mol
- Monoisotopic mass
- 436.12052631
Names & identifiers
- Preferred name
- 2-((4-Nitrobenzoyl)amino)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
- IUPAC
- 2-[(4-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Names & synonyms
609796-11-42-[(4-nitrobenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide2-((4-Nitrobenzoyl)amino)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamideRefChem:449305646-084-8SALOR-INT L434787-1EAZINC1121360CBKinase1_002601CBKinase1_015001Oprea1_542015MFCD03718738STK880482
Show more names
ZINC01121360AKOS0021931172-(4-nitrobenzamido)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide2-[(4-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamideZINC000001121360BRD-K50681182-001-01-9Z57782245F1423-0387
Database identifiers
- CAS
609796-11-4- PubChem CID
- 1298028
- EC Number
- 646-084-8
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 664
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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