methyl 3-amino-8-chloro-4H-thieno[3,2-c]thiochromene-2-carboxylate

• ChemBase ID: 101939
• Molecular Formular: C13H10ClNO2S2
• Molecular Mass: 311.807
• Monoisotopic Mass: 310.98414825
• SMILES: c12c(c(c(s1)C(=O)OC)N)CSc1c2cc(cc1)Cl
• Canonical SMILES: COC(=O)c1sc2c(c1N)CSc1c2cc(Cl)cc1
• InChI: InChI=1S/C13H10ClNO2S2/c1-17-13(16)12-10(15)8-5-18-9-3-2-6(14)4-7(9)11(8)19-12/h2-4H,5,15H2,1H3
• InChIKey: LBBDUEUFSCOVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-8-chloro-4H-thieno[3,2-c]thiochromene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-8-chloro-4H-thieno[3,2-c]thiochromene-2-carboxylate
• Synonyms: methyl 3-amino-8-chloro-4H-benzo[b]thieno[2,3-d]thiine-2-carboxylate

Database IDs

• CAS Number: 254982-11-1
• MDL Number: MFCD00106777
• PubChem SID: 162089575
• PubChem CID: 2739631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2343206
• LogD (pH = 7.4): 4.2343206
• Log P: 4.2343206
• Molar Refractivity: 80.7614 cm^3
• Polarizability: 31.530947 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%