N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase ID: 706243
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)C1NCC=C1
• Canonical SMILES: CNC(=O)c1c(NC(=O)C2C=CCN2)sc2c1CCCC2
• InChI: InChI=1S/C15H19N3O2S/c1-16-14(20)12-9-5-2-3-7-11(9)21-15(12)18-13(19)10-6-4-8-17-10/h4,6,10,17H,2-3,5,7-8H2,1H3,(H,16,20)(H,18,19)
• InChIKey: WOKYPXOAWYZQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• Synonyms: N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-2,5-dihydro-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.141516
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3475361
• LogD (pH = 7.4): 1.274053
• Log P: 2.3152385
• Molar Refractivity: 84.8113 cm^3
• Polarizability: 31.146555 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.73
• LOG S: -2.91
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3