1-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(1-ethyl-2-methyl-1H-indol-5-yl)urea

• ChemBase ID: 528699
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc2c(n(c(c2)C)CC)cc1
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O3S/c1-3-19-11(2)8-12-9-13(4-5-15(12)19)17-16(20)18-14-6-7-23(21,22)10-14/h4-9,14H,3,10H2,1-2H3,(H2,17,18,20)
• InChIKey: PTBLNRAJPYQUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1-ethyl-2-methyl-1H-indol-5-yl)urea
• IUPAC Traditional name: 1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1-ethyl-2-methylindol-5-yl)urea
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-(1-ethyl-2-methyl-1H-indol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.289293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0761424
• LogD (pH = 7.4): 1.076142
• Log P: 1.0761424
• Molar Refractivity: 90.837 cm^3
• Polarizability: 35.63671 Å^3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -3.03
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 3