916176-72-2
2-THIOPHENECARBOXYLIC ACID, 5-[1-[(4-METHYLPHENYL)SULFONYL]-1H-PYRROLO[2,3-B]PYRIDIN-4-YL]-, METHYL ESTER
Name2-THIOPHENECARBOXYLIC ACID, 5-[1-[(4-METHYLPHENYL)SULFONYL]-1H-PYRROLO[2,3-B]PYRIDIN-4-YL]-, METHYL ESTER
1Identification
【Name】
2-THIOPHENECARBOXYLIC ACID, 5-[1-[(4-METHYLPHENYL)SULFONYL]-1H-PYRROLO[2,3-B]PYRIDIN-4-YL]-, METHYL ESTER
【CAS】
【MDL】
MFCD15529524
【English Synonyms】
【Formula】
C20 H16 N2 O4 S2
【MolWeight】
412.488
【Inchi】
InChI=1S/C20H16N2O4S2/c1-13-3-5-14(6-4-13)28(24,25)22-12-10-16-15(9-11-21-19(16)22)17-7-8-18(27-17)20(23)26-2/h3-12H,1-2H3
【InChIKey】
InChIKey=PYVQIAWQJXCZKK-UHFFFAOYSA-N
【SMILES】
Cc1ccc(cc1)S(=O)(=O)n2ccc3c2nccc3c4ccc(s4)C(=O)OC
【MOL File】
2-THIOPHENECARBOXYLI….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:6
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-THIOPHENECARBOXYLIC ACID, 5-[1-[(4-METHYLPHENYL)SULFONYL]-1H-PYRROLO[2,3-B]PYRIDIN-4-YL]-, METHYL ESTER.cml