2-{[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 589418
• Molecular Formular: C15H21N3O5S2
• Molecular Mass: 387.47434
• Monoisotopic Mass: 387.09226279
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1[C@H](C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H21N3O5S2/c1-2-17-13(19)10-4-3-7-18(10)25(22,23)15-12(14(20)21)9-5-6-16-8-11(9)24-15/h10,16H,2-8H2,1H3,(H,17,19)(H,20,21)/t10-/m0/s1
• InChIKey: BJRFMQHJBXQQNS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({(2S)-2-[(ethylamino)carbonyl]pyrrolidin-1-yl}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8388112
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2403126
• LogD (pH = 7.4): -2.3292642
• Log P: -2.2411177
• Molar Refractivity: 92.7113 cm^3
• Polarizability: 36.438034 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.8
• LOG S: -2.65
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4