[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

C23H21N3O9S — CID 23966770

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O9S/c1-32-13-6-7-15(17(9-13)26(30)31)24-21(27)12-35-23(29)14-10-18(33-2)19(34-3)11-16(14)25-22(28)20-5-4-8-36-20/h4-11H,12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyGZTMYKNJOXSILT-UHFFFAOYSA-N
MW515.50 g/mol
LogP3.73
Rot. Bonds10

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (PubChem CID 23966770) has the molecular formula C23H21N3O9S and a molecular weight of 515.50 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
PubChem CID23966770
Molecular FormulaC23H21N3O9S
Molecular Weight515.50 g/mol
Exact Mass515.10
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O9S/c1-32-13-6-7-15(17(9-13)26(30)31)24-21(27)12-35-23(29)14-10-18(33-2)19(34-3)11-16(14)25-22(28)20-5-4-8-36-20/h4-11H,12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyGZTMYKNJOXSILT-UHFFFAOYSA-N
XLogP3.73
TPSA155.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2,4-dimethoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23849455
[2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23878484
(2-amino-2-oxoethyl) 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2623709
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3407796
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2530909
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 25037754
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 4299184
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 35588003
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
(Z)-N-(4-methoxy-2-nitrophenyl)-2,3-dithiophen-2-ylprop-2-enamide
CID 6175146

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (CID 23966770) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The InChIKey is GZTMYKNJOXSILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O9S/c1-32-13-6-7-15(17(9-13)26(30)31)24-21(27)12-35-23(29)14-10-18(33-2)19(34-3)11-16(14)25-22(28)20-5-4-8-36-20/h4-11H,12H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate has a molecular weight of 515.50 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 23966770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).