(3R)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 206882
• Molecular Formular: C18H18N2O4S2
• Molecular Mass: 390.47652
• Monoisotopic Mass: 390.07079907
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1sccc1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCc1cccs1
• InChI: InChI=1S/C18H18N2O4S2/c1-23-13-6-5-11-14(15(13)24-2)17(22)20-12(9-26-18(11)20)16(21)19-8-10-4-3-7-25-10/h3-7,12,18H,8-9H2,1-2H3,(H,19,21)/t12-,18?/m0/s1
• InChIKey: XIMZTKPPTXAAHB-RSXQAXDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164262792
• PubChem CID: 16401712

CALCULATED PROPERTIES

• Acid pKa: 12.908747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.009834
• LogD (pH = 7.4): 2.0098326
• Log P: 2.009834
• Molar Refractivity: 100.5976 cm^3
• Polarizability: 38.543594 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds