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

C20H16N2O6S — CID 43024370

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C20H16N2O6S/c1-11(23)13-3-5-15(6-4-13)21-19(24)12(2)28-20(25)18-10-14-9-16(22(26)27)7-8-17(14)29-18/h3-10,12H,1-2H3,(H,21,24)
InChIKeyRRBKDIHHQMYSAV-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.20
Rot. Bonds6

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

[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 43024370) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID43024370
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C20H16N2O6S/c1-11(23)13-3-5-15(6-4-13)21-19(24)12(2)28-20(25)18-10-14-9-16(22(26)27)7-8-17(14)29-18/h3-10,12H,1-2H3,(H,21,24)
InChIKeyRRBKDIHHQMYSAV-UHFFFAOYSA-N
XLogP4.20
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.20
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-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-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030527
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806818
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732127
[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
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732145
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718417
3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 16796602
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (CID 43024370) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is RRBKDIHHQMYSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-11(23)13-3-5-15(6-4-13)21-19(24)12(2)28-20(25)18-10-14-9-16(22(26)27)7-8-17(14)29-18/h3-10,12H,1-2H3,(H,21,24).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43024370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).