ethyl 6-(2-chloroacetamido)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-5-carboxylate

• ChemBase ID: 122511
• Molecular Formular: C17H19ClN2O4S
• Molecular Mass: 382.86176
• Monoisotopic Mass: 382.07540578
• SMILES: c1(c(c2c(s1)nc1c(c2)COC(C1)(C)C)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)CCl)cc1c(n2)CC(OC1)(C)C
• InChI: InChI=1S/C17H19ClN2O4S/c1-4-23-16(22)14-13(20-12(21)7-18)10-5-9-8-24-17(2,3)6-11(9)19-15(10)25-14/h5H,4,6-8H2,1-3H3,(H,20,21)
• InChIKey: WLERAZUPABZOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(2-chloroacetamido)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraene-5-carboxylate
• IUPAC Traditional name: ethyl 6-(2-chloroacetamido)-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraene-5-carboxylate
• Synonyms: ethyl 3-(2-chloroacetamido)-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate

Database IDs

• PubChem SID: 162216864
• PubChem CID: 16394978

CALCULATED PROPERTIES

• Acid pKa: 10.923916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.559405
• LogD (pH = 7.4): 3.5593548
• Log P: 3.559479
• Molar Refractivity: 96.7239 cm^3
• Polarizability: 37.120636 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true