5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 789463
• Molecular Formular: C18H23N3O2S2
• Molecular Mass: 377.52412
• Monoisotopic Mass: 377.12316899
• SMILES: N1(C(c2sc(C(=O)NCCc3c(ccs3)C)cc2)CCC1)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCCC1c1ccc(s1)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C18H23N3O2S2/c1-12-7-10-24-14(12)6-8-20-18(23)16-5-4-15(25-16)13-3-2-9-21(13)17(22)11-19/h4-5,7,10,13H,2-3,6,8-9,11,19H2,1H3,(H,20,23)
• InChIKey: YHHNEZWRGGJBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide
• Synonyms: 5-(1-glycyl-2-pyrrolidinyl)-N-[2-(3-methyl-2-thienyl)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24538578
• LogD (pH = 7.4): 1.4387844
• Log P: 2.2420459
• Molar Refractivity: 101.501 cm^3
• Polarizability: 38.61163 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -3.22
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6