N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)thiophene-2-carboxamide hydrochloride

• ChemBase ID: 122683
• Molecular Formular: C16H20ClN3O2S
• Molecular Mass: 353.8669
• Monoisotopic Mass: 353.09647558
• SMILES: c1(c(NC(=O)c2sccc2)cccc1)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1ccccc1NC(=O)c1cccs1)C.Cl
• InChI: InChI=1S/C16H19N3O2S.ClH/c1-19(2)10-9-17-15(20)12-6-3-4-7-13(12)18-16(21)14-8-5-11-22-14;/h3-8,11H,9-10H2,1-2H3,(H,17,20)(H,18,21);1H
• InChIKey: XYGFCLPYTQXLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)thiophene-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)thiophene-2-carboxamide hydrochloride
• Synonyms: N-(2-((2-(dimethylamino)ethyl)carbamoyl)phenyl)thiophene-2-carboxamide hydrochloride

Database IDs

• PubChem SID: 162217036
• PubChem CID: 51051870

CALCULATED PROPERTIES

• Acid pKa: 9.574601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16623437
• LogD (pH = 7.4): 1.5795641
• Log P: 2.495675
• Molar Refractivity: 90.4756 cm^3
• Polarizability: 33.34332 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl