851398-36-2
([3-CYANO-5-[(DIMETHYLAMINO)CARBONYL]-4-(2-FURYL)-6-METHYLPYRIDIN-2-YL]THIO)ACETIC ACID
Name([3-CYANO-5-[(DIMETHYLAMINO)CARBONYL]-4-(2-FURYL)-6-METHYLPYRIDIN-2-YL]THIO)ACETIC ACID
1Identification
【Name】
([3-CYANO-5-[(DIMETHYLAMINO)CARBONYL]-4-(2-FURYL)-6-METHYLPYRIDIN-2-YL]THIO)ACETIC ACID
【CAS】
【MDL】
MFCD06380322
【English Synonyms】
【Formula】
C16 H15 N3 O4 S
【MolWeight】
345.378
【Inchi】
InChI=1S/C16H15N3O4S/c1-9-13(16(22)19(2)3)14(11-5-4-6-23-11)10(7-17)15(18-9)24-8-12(20)21/h4-6H,8H2,1-3H3,(H,20,21)
【InChIKey】
InChIKey=NUBYKENDTGVHPV-UHFFFAOYSA-N
【SMILES】
Cc1c(c(c(c(n1)SCC(=O)O)C#N)c2ccco2)C(=O)N(C)C
【MOL File】
([3-CYANO-5-[(DIMETH….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:7
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
([3-CYANO-5-[(DIMETHYLAMINO)CARBONYL]-4-(2-FURYL)-6-METHYLPYRIDIN-2-YL]THIO)ACETIC ACID.cml