1-(2-methoxyethyl)-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1-(thiophen-2-ylmethyl)urea

• ChemBase ID: 683247
• Molecular Formular: C16H18N4O2S2
• Molecular Mass: 362.46972
• Monoisotopic Mass: 362.08711784
• SMILES: c12c(NC(=O)N(Cc3sccc3)CCOC)c(ccc1nsn2)C
• Canonical SMILES: COCCN(C(=O)Nc1c(C)ccc2c1nsn2)Cc1cccs1
• InChI: InChI=1S/C16H18N4O2S2/c1-11-5-6-13-15(19-24-18-13)14(11)17-16(21)20(7-8-22-2)10-12-4-3-9-23-12/h3-6,9H,7-8,10H2,1-2H3,(H,17,21)
• InChIKey: YHWFHFILWMBUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1-(thiophen-2-ylmethyl)urea
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1-(thiophen-2-ylmethyl)urea
• Synonyms: N-(2-methoxyethyl)-N'-(5-methyl-2,1,3-benzothiadiazol-4-yl)-N-(2-thienylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.40434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5721915
• LogD (pH = 7.4): 3.5721514
• Log P: 3.5721922
• Molar Refractivity: 97.4607 cm^3
• Polarizability: 37.06092 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -4.11
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6