N,N-diethyl-2-(thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 5660
• Molecular Formular: C18H22N2O2S2
• Molecular Mass: 362.50948
• Monoisotopic Mass: 362.11226995
• SMILES: O=C(c1sccc1)Nc1sc2c(CCCC2)c1C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(sc2c1CCCC2)NC(=O)c1cccs1)CC
• InChI: InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)
• InChIKey: NZTHBWHANVWSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-(thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-2-(thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

Database IDs

• PubChem SID: 99444503; 160969087
• PubChem CID: 1190625

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.903814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1691265
• LogD (pH = 7.4): 5.0590644
• Log P: 5.170752
• Molar Refractivity: 100.5364 cm^3
• Polarizability: 36.993176 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.9
• LOG S: -3.86
• Solubility (Water): 4.96e-02 g/l

DETAILS

DrugBank - DB08032

Drug information: experimental