532947-96-9
3-[[[[(3-CHLOROBENZO[B]THIEN-2-YL)CARBONYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
Name3-[[[[(3-CHLOROBENZO[B]THIEN-2-YL)CARBONYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
FormulaC17 H11 Cl N2 O3 S2
1Identification
【Name】
3-[[[[(3-CHLOROBENZO[B]THIEN-2-YL)CARBONYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
【CAS】
【MDL】
MFCD03573831
【English Synonyms】
【Formula】
C17 H11 Cl N2 O3 S2
【MolWeight】
390.87
【Inchi】
InChI=1S/C17H11ClN2O3S2/c18-13-11-6-1-2-7-12(11)25-14(13)15(21)20-17(24)19-10-5-3-4-9(8-10)16(22)23/h1-8H,(H,22,23)(H2,19,20,21,24)
【InChIKey】
InChIKey=HQGOQQUIPSGQEY-UHFFFAOYSA-N
【SMILES】
c1ccc2c(c1)c(c(s2)C(=O)NC(=S)Nc3cccc(c3)C(=O)O)Cl
【MOL File】
3-[[[[(3-CHLOROBENZO….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:5
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-[[[[(3-CHLOROBENZO[B]THIEN-2-YL)CARBONYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID.cml