dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride

C25H27F5N2O7S2 — CID 160972163

IUPACdimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride
SMILESCOC(=O)/C=C(/Nc1ccccc1SC)C(=O)OC.COC(=O)c1cc(=O)c2cccc(SC)c2[nH]1.F.FF.FF
InChIInChI=1S/C13H15NO4S.C12H11NO3S.2F2.FH/c1-17-12(15)8-10(13(16)18-2)14-9-6-4-5-7-11(9)19-3;1-16-12(15)8-6-9(14)7-4-3-5-10(17-2)11(7)13-8;2*1-2;/h4-8,14H,1-3H3;3-6H,1-2H3,(H,13,14);;;1H/b10-8+;;;;
InChIKeySYKARKVGMYOUSX-ZMJZFULRSA-N
MW626.62 g/mol
LogP5.92
Rot. Bonds7

About dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride

dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride (PubChem CID 160972163) has the molecular formula C25H27F5N2O7S2 and a molecular weight of 626.62 g/mol. Its IUPAC name is dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride.

Molecular Properties

Compound Namedimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride
PubChem CID160972163
Molecular FormulaC25H27F5N2O7S2
Molecular Weight626.62 g/mol
Exact Mass626.12
IUPAC Namedimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride
SMILESCOC(=O)/C=C(/Nc1ccccc1SC)C(=O)OC.COC(=O)c1cc(=O)c2cccc(SC)c2[nH]1.F.FF.FF
InChIInChI=1S/C13H15NO4S.C12H11NO3S.2F2.FH/c1-17-12(15)8-10(13(16)18-2)14-9-6-4-5-7-11(9)19-3;1-16-12(15)8-6-9(14)7-4-3-5-10(17-2)11(7)13-8;2*1-2;/h4-8,14H,1-3H3;3-6H,1-2H3,(H,13,14);;;1H/b10-8+;;;;
InChIKeySYKARKVGMYOUSX-ZMJZFULRSA-N
XLogP5.92
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium;dimethyl (E)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]anilino]but-2-enedioate;hydride;methyl 8-methyl-7-[(2-methylpropan-2-yl)oxy]-4-oxo-1H-quinoline-2-carboxylate;potassiopotassium
CID 159457510
methyl 4-oxo-8-phenylsulfanyl-1H-quinoline-2-carboxylate
CID 90673434
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline
CID 161453143
dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168566846
dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate
CID 168566839
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
CID 168569854
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
CID 159052163
CID 159052163
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?
The IUPAC name of dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride (CID 160972163) is dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride.
What is the SMILES notation for dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?
The canonical SMILES for dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride is COC(=O)/C=C(/Nc1ccccc1SC)C(=O)OC.COC(=O)c1cc(=O)c2cccc(SC)c2[nH]1.F.FF.FF.
What is the InChIKey of dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?
The InChIKey is SYKARKVGMYOUSX-ZMJZFULRSA-N. The full InChI is InChI=1S/C13H15NO4S.C12H11NO3S.2F2.FH/c1-17-12(15)8-10(13(16)18-2)14-9-6-4-5-7-11(9)19-3;1-16-12(15)8-6-9(14)7-4-3-5-10(17-2)11(7)13-8;2*1-2;/h4-8,14H,1-3H3;3-6H,1-2H3,(H,13,14);;;1H/b10-8+;;;;.
What are the key properties of dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?
dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride has a molecular weight of 626.62 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride is sourced from PubChem (CID 160972163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).