dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate

C19H16F3NO7S — CID 168567833

IUPACdimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1Oc1ccsc1C(=O)OC)C(=O)OC
InChIInChI=1S/C19H16F3NO7S/c1-27-15(24)9-12(17(25)28-2)23-11-8-10(19(20,21)22)4-5-13(11)30-14-6-7-31-16(14)18(26)29-3/h4-9,23H,1-3H3/b12-9+
InChIKeyARXHEUBPCJHKJO-FMIVXFBMSA-N
MW459.40 g/mol
LogP3.99
Rot. Bonds7

About dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168567833) has the molecular formula C19H16F3NO7S and a molecular weight of 459.40 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168567833
Molecular FormulaC19H16F3NO7S
Molecular Weight459.40 g/mol
Exact Mass459.06
IUPAC Namedimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1Oc1ccsc1C(=O)OC)C(=O)OC
InChIInChI=1S/C19H16F3NO7S/c1-27-15(24)9-12(17(25)28-2)23-11-8-10(19(20,21)22)4-5-13(11)30-14-6-7-31-16(14)18(26)29-3/h4-9,23H,1-3H3/b12-9+
InChIKeyARXHEUBPCJHKJO-FMIVXFBMSA-N
XLogP3.99
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.99
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'}

Analyze dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (E)-2-[5-fluoro-2-(2-methoxycarbonylthiophen-3-yl)oxyanilino]but-2-enedioate
CID 168570329
dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567432
dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567392
dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168566846
3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid
CID 20623583
dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567052
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
methyl 3-[4-chloro-2-[(4-chlorobenzoyl)amino]phenoxy]thiophene-2-carboxylate
CID 2808798
dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
CID 168566431
dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567278
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
dimethyl (E)-2-[3-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567027

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate (CID 168567833) is dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1Oc1ccsc1C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is ARXHEUBPCJHKJO-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H16F3NO7S/c1-27-15(24)9-12(17(25)28-2)23-11-8-10(19(20,21)22)4-5-13(11)30-14-6-7-31-16(14)18(26)29-3/h4-9,23H,1-3H3/b12-9+.
What are the key properties of dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 459.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168567833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).