dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate

C16H15NO4S — CID 168570222

IUPACdimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2ccsc2)c1)C(=O)OC
InChIInChI=1S/C16H15NO4S/c1-20-15(18)9-14(16(19)21-2)17-13-5-3-4-11(8-13)12-6-7-22-10-12/h3-10,17H,1-2H3/b14-9+
InChIKeyJJKBWPDMTYZKPA-NTEUORMPSA-N
MW317.37 g/mol
LogP3.06
Rot. Bonds5

About dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate

dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate (PubChem CID 168570222) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
PubChem CID168570222
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Namedimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2ccsc2)c1)C(=O)OC
InChIInChI=1S/C16H15NO4S/c1-20-15(18)9-14(16(19)21-2)17-13-5-3-4-11(8-13)12-6-7-22-10-12/h3-10,17H,1-2H3/b14-9+
InChIKeyJJKBWPDMTYZKPA-NTEUORMPSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
CID 168570535
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
tert-butyl N-(3-thiophen-3-ylphenyl)carbamate
CID 7176355
dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
CID 168566777
dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate
CID 168569780
dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568180
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
CID 168570403
dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate
CID 168568284
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate (CID 168570222) is dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cccc(-c2ccsc2)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate?
The InChIKey is JJKBWPDMTYZKPA-NTEUORMPSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-20-15(18)9-14(16(19)21-2)17-13-5-3-4-11(8-13)12-6-7-22-10-12/h3-10,17H,1-2H3/b14-9+.
What are the key properties of dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate?
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate has a molecular weight of 317.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate is sourced from PubChem (CID 168570222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).