diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate

C18H20N2O6S2 — CID 2322174

IUPACdiethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccccc1NS(=O)(=O)c1cccs1)C(=O)OCC
InChIInChI=1S/C18H20N2O6S2/c1-3-25-17(21)13(18(22)26-4-2)12-19-14-8-5-6-9-15(14)20-28(23,24)16-10-7-11-27-16/h5-12,19-20H,3-4H2,1-2H3
InChIKeyITYFSGPKANYATG-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.97
Rot. Bonds9

About diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate

diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate (PubChem CID 2322174) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate
PubChem CID2322174
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Namediethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccccc1NS(=O)(=O)c1cccs1)C(=O)OCC
InChIInChI=1S/C18H20N2O6S2/c1-3-25-17(21)13(18(22)26-4-2)12-19-14-8-5-6-9-15(14)20-28(23,24)16-10-7-11-27-16/h5-12,19-20H,3-4H2,1-2H3
InChIKeyITYFSGPKANYATG-UHFFFAOYSA-N
XLogP2.97
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 18157559
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
(2-amino-2-oxoethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620159
4-butoxy-N-[2-(thiophen-2-ylsulfonylamino)phenyl]benzamide
CID 30885606
N-[2-(ethylaminomethyl)phenyl]thiophene-2-sulfonamide
CID 43606461
2-benzoyloxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 30906041
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620113
ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate
CID 16553789
methyl 2-hydroxy-3-(thiophen-2-ylsulfonylamino)benzoate
CID 108783728
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 24530687
N-ethoxy-4-(thiophen-2-ylsulfonylamino)benzamide
CID 17470879
N-[2-[(2R)-butan-2-yl]phenyl]thiophene-2-sulfonamide
CID 7949986

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate (CID 2322174) is diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccccc1NS(=O)(=O)c1cccs1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate?
The InChIKey is ITYFSGPKANYATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-3-25-17(21)13(18(22)26-4-2)12-19-14-8-5-6-9-15(14)20-28(23,24)16-10-7-11-27-16/h5-12,19-20H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate?
diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate has a molecular weight of 424.50 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate is sourced from PubChem (CID 2322174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).