[2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C19H16N2O5S3 — CID 2385410

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1
InChIInChI=1S/C19H16N2O5S3/c20-29(24,25)15-7-5-13(6-8-15)21-18(22)12-26-19(23)16(17-4-2-10-28-17)11-14-3-1-9-27-14/h1-11H,12H2,(H,21,22)(H2,20,24,25)/b16-11+
InChIKeyHCCIEACLSJCKIP-LFIBNONCSA-N
MW448.55 g/mol
LogP3.18
Rot. Bonds7

About [2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 2385410) has the molecular formula C19H16N2O5S3 and a molecular weight of 448.55 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID2385410
Molecular FormulaC19H16N2O5S3
Molecular Weight448.55 g/mol
Exact Mass448.02
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1
InChIInChI=1S/C19H16N2O5S3/c20-29(24,25)15-7-5-13(6-8-15)21-18(22)12-26-19(23)16(17-4-2-10-28-17)11-14-3-1-9-27-14/h1-11H,12H2,(H,21,22)(H2,20,24,25)/b16-11+
InChIKeyHCCIEACLSJCKIP-LFIBNONCSA-N
XLogP3.18
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 4275413
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5797348
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 6520257
(2-Anilino-2-oxoethyl) 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 3466438
[2-Oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] thiophene-2-carboxylate
CID 4574297
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2642213
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6217772
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 18229568
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] thiophene-2-carboxylate
CID 4464088
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5798331
[2-oxo-2-(3-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6519476
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6532763

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 2385410) is [2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is HCCIEACLSJCKIP-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16N2O5S3/c20-29(24,25)15-7-5-13(6-8-15)21-18(22)12-26-19(23)16(17-4-2-10-28-17)11-14-3-1-9-27-14/h1-11H,12H2,(H,21,22)(H2,20,24,25)/b16-11+.
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 448.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2385410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).