N-ethyl-2-(3-methanesulfonamidopropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 760508
• Molecular Formular: C15H23N3O4S2
• Molecular Mass: 373.49082
• Monoisotopic Mass: 373.11299823
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)CCNS(=O)(=O)C
• Canonical SMILES: CCNC(=O)c1c(NC(=O)CCNS(=O)(=O)C)sc2c1CCCC2
• InChI: InChI=1S/C15H23N3O4S2/c1-3-16-14(20)13-10-6-4-5-7-11(10)23-15(13)18-12(19)8-9-17-24(2,21)22/h17H,3-9H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: MWKGXRPJELWYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(3-methanesulfonamidopropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: N-ethyl-2-(3-methanesulfonamidopropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: N-ethyl-2-({3-[(methylsulfonyl)amino]propanoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.367934
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4499748
• LogD (pH = 7.4): 1.4495405
• Log P: 1.4499804
• Molar Refractivity: 94.4346 cm^3
• Polarizability: 36.013577 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.93
• LOG S: -3.57
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6