N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

• ChemBase ID: 4912
• Molecular Formular: C21H19N5O3S2
• Molecular Mass: 453.53726
• Monoisotopic Mass: 453.09293149
• SMILES: c1cc2c(cc1CN1C(=O)[C@H](CC1)NS(=O)(=O)c1cc3c(cccn3)s1)c(ncc2)N
• Canonical SMILES: O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1ccc2c(c1)c(N)ncc2
• InChI: InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1
• InChIKey: NVKDOURNRJCKJE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
• IUPAC Traditional name: N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
• Synonyms: THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE

Database IDs

• PubChem SID: 160968344; 99443732
• PubChem CID: 445480

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.646251
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.24645731
• LogD (pH = 7.4): 1.3061607
• Log P: 1.3658893
• Molar Refractivity: 117.3454 cm^3
• Polarizability: 47.92938 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.43
• LOG S: -4.19
• Solubility (Water): 2.93e-02 g/l

DETAILS

DrugBank - DB07261

Drug information: experimental