[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

C20H18N2O6S — CID 8732015

IUPAC[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C20H18N2O6S/c1-3-27-16-7-4-14(5-8-16)21-19(23)12(2)28-20(24)18-11-13-10-15(22(25)26)6-9-17(13)29-18/h4-12H,3H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyBSFIKHAQAXNCBC-LBPRGKRZSA-N
MW414.44 g/mol
LogP4.39
Rot. Bonds7

About [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 8732015) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID8732015
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C20H18N2O6S/c1-3-27-16-7-4-14(5-8-16)21-19(23)12(2)28-20(24)18-11-13-10-15(22(25)26)6-9-17(13)29-18/h4-12H,3H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyBSFIKHAQAXNCBC-LBPRGKRZSA-N
XLogP4.39
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 43024370
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806815
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806818
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732145
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732071
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732127
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508133
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806765
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46621344

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (CID 8732015) is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is CCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is BSFIKHAQAXNCBC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-3-27-16-7-4-14(5-8-16)21-19(23)12(2)28-20(24)18-11-13-10-15(22(25)26)6-9-17(13)29-18/h4-12H,3H2,1-2H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8732015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).