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

• ChemBase ID: 5661
• Molecular Formular: C19H24N2O2S2
• Molecular Mass: 376.53606
• Monoisotopic Mass: 376.12792002
• SMILES: O=C(c1sccc1)Nc1sc2c(C[C@H](C)CC2)c1C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2)CC
• InChI: InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1
• InChIKey: UQKSYQYWUHUIEH-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160969088; 99444504
• PubChem CID: 16122638

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9010777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4561353
• LogD (pH = 7.4): 5.3454714
• Log P: 5.457771
• Molar Refractivity: 105.085 cm^3
• Polarizability: 38.826984 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.01
• LOG S: -4.15
• Solubility (Water): 2.68e-02 g/l

DETAILS

DrugBank - DB08033

Drug information: experimental