Basic information
- Standard SMILES
Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12- InChIKey
NVKDOURNRJCKJE-INIZCTEOSA-N- Molecular formula
- C21H19N5O3S2
- Average molar mass
- 453.5 g/mol
- Monoisotopic mass
- 453.09293183
Names & identifiers
- Preferred name
- Thieno(3,2-B)pyridine-2-sulfonic acid (1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-YL)-amide
- IUPAC
- N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
Names & synonyms
THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDEN-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamideN-((3S)-1-((1-aminoisoquinolin-7-yl)methyl)-2-oxopyrrolidin-3-yl)thieno(3,2-b)pyridine-2-sulfonamideN-{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl}thieno[3,2-b]pyridine-2-sulfonamideThieno(3,2-B)pyridine-2-sulfonic acid (1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-YL)-amideRefChem:897707rpr208815CHEMBL3160531f0rSCHEMBL7540125BDBM14058NVKDOURNRJCKJE-INIZCTEOSA-N
Show more names
DB07261PD005407NS00071580Q27096488N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxo-pyrrolidin-3-yl]-7-thia-2-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-sulfonamideThieno[3,2-b]pyridine-2-sulfonic acid [1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrrolidin-3-(S)-yl]-amidethieno[3,2-b]pyridine-2-sulfonic acid[1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrrolidin-3-(s)-yl]-amide
Database identifiers
- PubChem CID
- 445480
- ChEMBL
CHEMBL316053- Nikkaji
- J1.401.539F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 775
Related reactions
3 records
Linked notes
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