123253-05-4
HEXADECANOIC ACID 2-METHYL-3-((2-PYRIDINYLAMINO)CARBONYL)-2H-THIENO(2,3-E)-1,2-THIAZIN-4-YL ESTER S,S-DIOXIDE
NameHEXADECANOIC ACID 2-METHYL-3-((2-PYRIDINYLAMINO)CARBONYL)-2H-THIENO(2,3-E)-1,2-THIAZIN-4-YL ESTER S,S-DIOXIDE
1Identification
【Name】
HEXADECANOIC ACID 2-METHYL-3-((2-PYRIDINYLAMINO)CARBONYL)-2H-THIENO(2,3-E)-1,2-THIAZIN-4-YL ESTER S,S-DIOXIDE
【CAS】
【MDL】
MFCD01723564
【English Synonyms】
【Formula】
C29 H41 N3 O5 S2
【MolWeight】
575.791
【Inchi】
InChI=1S/C29H41N3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(33)37-27-26(29(34)31-24-18-16-17-21-30-24)32(2)39(35,36)23-20-22-38-28(23)27/h16-18,20-22H,3-15,19H2,1-2H3,(H,30,31,34)
【InChIKey】
InChIKey=YWIXVCULZRFYEG-UHFFFAOYSA-N
【SMILES】
CCCCCCCCCCCCCCCC(=O)OC1=C(N(S(=O)(=O)c2c1scc2)C)C(=O)Nc3ccccn3
【MOL File】
HEXADECANOIC ACID 2-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:8
XLogP3:9.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
HEXADECANOIC ACID 2-METHYL-3-((2-PYRIDINYLAMINO)CARBONYL)-2H-THIENO(2,3-E)-1,2-THIAZIN-4-YL ESTER S,S-DIOXIDE.cml