Basic information
- Standard SMILES
CCSc1cc(C(=O)O)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1- InChIKey
JHLPPMLAHDEESW-UHFFFAOYSA-N- Molecular formula
- C20H16N4O3S
- Average molar mass
- 392.4 g/mol
- Monoisotopic mass
- 392.09431156
Names & identifiers
- Preferred name
- 6-ethylsulfanyl-2-[(isoquinoline-3-carbonyl)-amino]-3H-benzoimidazole-4-carboxylic acid
- IUPAC
- 6-ethylsulfanyl-2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carboxylic acid
Names & synonyms
SCHEMBL1203003JHLPPMLAHDEESW-UHFFFAOYSA-N6-ethylsulfanyl-2-[(isoquinoline-3-carbonyl)-amino]-3H-benzoimidazole-4-carboxylic acid
Database identifiers
- PubChem CID
- 66940712
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 592
Related reactions
4 records
Compound notes
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