[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate

C13H11N3O7S2 — CID 2424610

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H11N3O7S2/c14-25(21,22)9-3-1-8(2-4-9)15-11(17)7-23-13(18)10-5-6-12(24-10)16(19)20/h1-6H,7H2,(H,15,17)(H2,14,21,22)
InChIKeySHKDOKGHZISKRV-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.10
Rot. Bonds6

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2424610) has the molecular formula C13H11N3O7S2 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2424610
Molecular FormulaC13H11N3O7S2
Molecular Weight385.38 g/mol
Exact Mass385.00
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H11N3O7S2/c14-25(21,22)9-3-1-8(2-4-9)15-11(17)7-23-13(18)10-5-6-12(24-10)16(19)20/h1-6H,7H2,(H,15,17)(H2,14,21,22)
InChIKeySHKDOKGHZISKRV-UHFFFAOYSA-N
XLogP1.10
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-Nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 5202071
N-(4-(Morpholinosulfonyl)phenyl)-5-nitrothiophene-2-carboxamide
CID 24982541
[2-(2,4-Dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2378433
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 5-nitrothiophene-2-carboxylate
CID 4262418
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2642213
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] thiophene-2-carboxylate
CID 4464088
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
CID 4846848
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2094622
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2418526
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate (CID 2424610) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is SHKDOKGHZISKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O7S2/c14-25(21,22)9-3-1-8(2-4-9)15-11(17)7-23-13(18)10-5-6-12(24-10)16(19)20/h1-6H,7H2,(H,15,17)(H2,14,21,22).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2424610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).