5-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 347576
• Molecular Formular: C19H25N3O2S2
• Molecular Mass: 391.5507
• Monoisotopic Mass: 391.13881906
• SMILES: N1(C(=O)Cc2cn(cc2)C)C(c2sc(C(=O)NCCSC)cc2)CCC1
• Canonical SMILES: CSCCNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C19H25N3O2S2/c1-21-10-7-14(13-21)12-18(23)22-9-3-4-15(22)16-5-6-17(26-16)19(24)20-8-11-25-2/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3,(H,20,24)
• InChIKey: KBRNTFCBHNBRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(1-methylpyrrol-3-yl)acetyl]pyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]thiophene-2-carboxamide
• Synonyms: 5-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2-pyrrolidinyl}-N-[2-(methylthio)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.940636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6570077
• LogD (pH = 7.4): 2.6570077
• Log P: 2.6570077
• Molar Refractivity: 108.2355 cm^3
• Polarizability: 41.022907 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.17
• LOG S: -4.76
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 7