Basic information
- Standard SMILES
N#Cc1nccnc1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1- InChIKey
NVKMMZFRNCXAJH-UHFFFAOYSA-N- Molecular formula
- C35H27N7O4S2
- Average molar mass
- 673.8 g/mol
- Monoisotopic mass
- 673.15659472
Names & identifiers
- Preferred name
- 2-[8-(Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-{3-[4-(3-cyano-pyrazin-2-yl)-phenoxy]-propyl}-thiazole-4-carboxylic acid
- IUPAC
- 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyanopyrazin-2-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
Names & synonyms
SCHEMBL2493782NVKMMZFRNCXAJH-UHFFFAOYSA-N2-[8-(Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-{3-[4-(3-cyano-pyrazin-2-yl)-phenoxy]-propyl}-thiazole-4-carboxylic acid8-(Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl-5-{3-[4-(3-cyano-pyrazin-2-yl)-phenoxy]-propyl}-thiazole-4-carboxylic acid
Database identifiers
- PubChem CID
- 46836725
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,170
Related reactions
2 records
Compound notes
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