[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

C20H19N3O7S2 — CID 46621344

IUPAC[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H19N3O7S2/c1-12(19(24)22-9-8-13-2-5-16(6-3-13)32(21,28)29)30-20(25)18-11-14-10-15(23(26)27)4-7-17(14)31-18/h2-7,10-12H,8-9H2,1H3,(H,22,24)(H2,21,28,29)
InChIKeyHRBUOZRTSJXJNA-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.36
Rot. Bonds8

About [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 46621344) has the molecular formula C20H19N3O7S2 and a molecular weight of 477.52 g/mol. Its IUPAC name is [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID46621344
Molecular FormulaC20H19N3O7S2
Molecular Weight477.52 g/mol
Exact Mass477.07
IUPAC Name[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H19N3O7S2/c1-12(19(24)22-9-8-13-2-5-16(6-3-13)32(21,28)29)30-20(25)18-11-14-10-15(23(26)27)4-7-17(14)31-18/h2-7,10-12H,8-9H2,1H3,(H,22,24)(H2,21,28,29)
InChIKeyHRBUOZRTSJXJNA-UHFFFAOYSA-N
XLogP2.36
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.36
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

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806815
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732015
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806765
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 30149057
[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 43024370
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806818
N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 9402533
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732145
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732071
5-fluoro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 9402339
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732127
[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738290

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (CID 46621344) is [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is CC(OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is HRBUOZRTSJXJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7S2/c1-12(19(24)22-9-8-13-2-5-16(6-3-13)32(21,28)29)30-20(25)18-11-14-10-15(23(26)27)4-7-17(14)31-18/h2-7,10-12H,8-9H2,1H3,(H,22,24)(H2,21,28,29).
What are the key properties of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46621344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).