dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate

C18H16FNO7S — CID 168570329

IUPACdimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(F)ccc1Oc1ccsc1C(=O)OC)C(=O)OC
InChIInChI=1S/C18H16FNO7S/c1-24-15(21)9-12(17(22)25-2)20-11-8-10(19)4-5-13(11)27-14-6-7-28-16(14)18(23)26-3/h4-9,20H,1-3H3/b12-9+
InChIKeyWASCNSLAVXOOAR-FMIVXFBMSA-N
MW409.39 g/mol
LogP3.11
Rot. Bonds7

About dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate

dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate (PubChem CID 168570329) has the molecular formula C18H16FNO7S and a molecular weight of 409.39 g/mol. Its IUPAC name is dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate
PubChem CID168570329
Molecular FormulaC18H16FNO7S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Namedimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(F)ccc1Oc1ccsc1C(=O)OC)C(=O)OC
InChIInChI=1S/C18H16FNO7S/c1-24-15(21)9-12(17(22)25-2)20-11-8-10(19)4-5-13(11)27-14-6-7-28-16(14)18(23)26-3/h4-9,20H,1-3H3/b12-9+
InChIKeyWASCNSLAVXOOAR-FMIVXFBMSA-N
XLogP3.11
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567833
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
methyl 3-[4-chloro-2-[(4-chlorobenzoyl)amino]phenoxy]thiophene-2-carboxylate
CID 2808798
dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate
CID 168568007
dimethyl (E)-2-[5-fluoro-2-(3-methoxypropylamino)anilino]but-2-enedioate
CID 168567997
dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate
CID 168567355
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
CID 168567542
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate (CID 168570329) is dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(F)ccc1Oc1ccsc1C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate?
The InChIKey is WASCNSLAVXOOAR-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H16FNO7S/c1-24-15(21)9-12(17(22)25-2)20-11-8-10(19)4-5-13(11)27-14-6-7-28-16(14)18(23)26-3/h4-9,20H,1-3H3/b12-9+.
What are the key properties of dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate?
dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate has a molecular weight of 409.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate is sourced from PubChem (CID 168570329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).