N-[(3S)-2-oxo-1-{1H-pyrrolo[2,3-c]pyridin-2-ylmethyl}pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

• ChemBase ID: 6039
• Molecular Formular: C19H17N5O3S2
• Molecular Mass: 427.49998
• Monoisotopic Mass: 427.07728143
• SMILES: c12cccnc1cc(s2)S(=O)(=O)N[C@@H]1C(=O)N(CC1)Cc1cc2c(cncc2)[nH]1
• Canonical SMILES: O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1[nH]c2c(c1)ccnc2
• InChI: InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1
• InChIKey: PLXOQMHGHDZMSX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxo-1-{1H-pyrrolo[2,3-c]pyridin-2-ylmethyl}pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
• IUPAC Traditional name: N-[(3S)-2-oxo-1-{1H-pyrrolo[2,3-c]pyridin-2-ylmethyl}pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
• Synonyms: THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE

Database IDs

• PubChem SID: 160969464; 99444897
• PubChem CID: 445481

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.634373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4991186
• LogD (pH = 7.4): 0.7308949
• Log P: 0.75749904
• Molar Refractivity: 106.8453 cm^3
• Polarizability: 44.511433 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.28
• LOG S: -3.97
• Solubility (Water): 4.57e-02 g/l

DETAILS

DrugBank - DB08426

Drug information: experimental