5-chloro-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 586925
• Molecular Formular: C14H17ClN2OS2
• Molecular Mass: 328.88058
• Monoisotopic Mass: 328.04708285
• SMILES: c1(C(=O)N(Cc2cscc2)CCN(C)C)sc(cc1)Cl
• Canonical SMILES: CN(CCN(C(=O)c1ccc(s1)Cl)Cc1cscc1)C
• InChI: InChI=1S/C14H17ClN2OS2/c1-16(2)6-7-17(9-11-5-8-19-10-11)14(18)12-3-4-13(15)20-12/h3-5,8,10H,6-7,9H2,1-2H3
• InChIKey: GWFUPXMWZHCHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)thiophene-2-carboxamide
• Synonyms: 5-chloro-N-[2-(dimethylamino)ethyl]-N-(3-thienylmethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6238581
• LogD (pH = 7.4): 2.3793225
• Log P: 3.4777198
• Molar Refractivity: 85.5219 cm^3
• Polarizability: 32.781246 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.49
• LOG S: -4.58
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6