methyl 2-({2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate

• ChemBase ID: 86362
• Molecular Formular: C17H17NO2S3
• Molecular Mass: 363.51738
• Monoisotopic Mass: 363.04214179
• SMILES: s1c(c(c2c1cccc2)C)c1csc(n1)CCSCC(=O)OC
• Canonical SMILES: COC(=O)CSCCc1scc(n1)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C17H17NO2S3/c1-11-12-5-3-4-6-14(12)23-17(11)13-9-22-15(18-13)7-8-21-10-16(19)20-2/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: FXHOVKOOYGNZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate
• IUPAC Traditional name: methyl 2-({2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate
• Synonyms: methyl 2-({2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]ethyl}thio)acetate

Database IDs

• MDL Number: MFCD01765040
• PubChem SID: 162073478
• PubChem CID: 2798608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5448685
• LogD (pH = 7.4): 4.5450163
• Log P: 4.545018
• Molar Refractivity: 96.7192 cm^3
• Polarizability: 39.945618 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true