[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C18H14N2O5S — CID 46818314

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2ccccc2s1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O5S/c1-11(17(21)19-13-6-4-7-14(10-13)20(23)24)25-18(22)16-9-12-5-2-3-8-15(12)26-16/h2-11H,1H3,(H,19,21)
InChIKeyXDNPCNFLXAUDOY-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.99
Rot. Bonds5

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 46818314) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID46818314
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2ccccc2s1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O5S/c1-11(17(21)19-13-6-4-7-14(10-13)20(23)24)25-18(22)16-9-12-5-2-3-8-15(12)26-16/h2-11H,1H3,(H,19,21)
InChIKeyXDNPCNFLXAUDOY-UHFFFAOYSA-N
XLogP3.99
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806818
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4676158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508133
[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 43024370
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030527
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732015
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806815
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030538
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030532
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4686427
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55817948

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 46818314) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is CC(OC(=O)c1cc2ccccc2s1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is XDNPCNFLXAUDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-11(17(21)19-13-6-4-7-14(10-13)20(23)24)25-18(22)16-9-12-5-2-3-8-15(12)26-16/h2-11H,1H3,(H,19,21).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 370.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46818314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).