Basic information
- CAS
461436-58-8- Standard SMILES
CC(C)NC(=O)c1sc2c(c1C(=O)Nc1cccnc1)CCCC2- InChIKey
JIBWENODJYJKMY-UHFFFAOYSA-N- Molecular formula
- C18H21N3O2S
- Average molar mass
- 343.4 g/mol
- Monoisotopic mass
- 343.13544809
Names & identifiers
- Preferred name
- N~2~-(propan-2-yl)-N~3~-(pyridin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
- IUPAC
- 2-N-propan-2-yl-3-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
Names & synonyms
N~2~-(propan-2-yl)-N~3~-(pyridin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamideEnamine_003721Oprea1_592050461436-58-8MLS000767781CHEMBL1341457DTXSID001321166HMS1404J03HMS2782A07STK077862AKOS0010581062-N-propan-2-yl-3-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
Show more names
IDI1_007364SMR000430110Z56851662N2-isopropyl-N3-(pyridin-3-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2,3-dicarboxamide4,5,6,7-Tetrahydro-benzo[b]thiophene-2,3-dicarboxylic acid 2-isopropylamide 3-pyridin-3-ylamide
Database identifiers
- CAS
461436-58-8- PubChem CID
- 950271
- DTXSID
DTXSID001321166- ChEMBL
CHEMBL1341457
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 99.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 471
Experimental & physicochemical properties
Solubility6.4 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…