5-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N,N-dimethyl-1-benzothiophene-2-carboxamide

• ChemBase ID: 459893
• Molecular Formular: C15H20N4O4S2
• Molecular Mass: 384.4737
• Monoisotopic Mass: 384.09259714
• SMILES: c1(sc2c(c1)cc(NC(=O)NCCNS(=O)(=O)C)cc2)C(=O)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(s2)C(=O)N(C)C)NCCNS(=O)(=O)C
• InChI: InChI=1S/C15H20N4O4S2/c1-19(2)14(20)13-9-10-8-11(4-5-12(10)24-13)18-15(21)16-6-7-17-25(3,22)23/h4-5,8-9,17H,6-7H2,1-3H3,(H2,16,18,21)
• InChIKey: DVPNHRPNYFMVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N,N-dimethyl-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 5-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N,N-dimethyl-1-benzothiophene-2-carboxamide
• Synonyms: N,N-dimethyl-5-{[({2-[(methylsulfonyl)amino]ethyl}amino)carbonyl]amino}-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.511022
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.07555542
• LogD (pH = 7.4): -0.075584866
• Log P: -0.075555034
• Molar Refractivity: 97.485 cm^3
• Polarizability: 38.113647 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.55
• LOG S: -2.47
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 5