ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate

C17H13BrN2O4S — CID 18422260

IUPACethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cc(Br)ccc2[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C17H13BrN2O4S/c1-2-24-17(21)15-11-5-3-4-6-14(11)25-16(15)19-12-9-10(18)7-8-13(12)20(22)23/h3-9,19H,2H2,1H3
InChIKeyAJKFRJJPYLGNMP-UHFFFAOYSA-N
MW421.27 g/mol
LogP5.49
Rot. Bonds5

About ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate

ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate (PubChem CID 18422260) has the molecular formula C17H13BrN2O4S and a molecular weight of 421.27 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate
PubChem CID18422260
Molecular FormulaC17H13BrN2O4S
Molecular Weight421.27 g/mol
Exact Mass419.98
IUPAC Nameethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cc(Br)ccc2[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C17H13BrN2O4S/c1-2-24-17(21)15-11-5-3-4-6-14(11)25-16(15)19-12-9-10(18)7-8-13(12)20(22)23/h3-9,19H,2H2,1H3
InChIKeyAJKFRJJPYLGNMP-UHFFFAOYSA-N
XLogP5.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.27
LogP ≤ 55.49
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

ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422189
2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 91500397
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 141007019
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673266
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673259
ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate
CID 170076156
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate
CID 46506432
ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
CID 27276407

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate (CID 18422260) is ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(Nc2cc(Br)ccc2[N+](=O)[O-])sc2ccccc12.
What is the InChIKey of ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate?
The InChIKey is AJKFRJJPYLGNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4S/c1-2-24-17(21)15-11-5-3-4-6-14(11)25-16(15)19-12-9-10(18)7-8-13(12)20(22)23/h3-9,19H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate?
ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate has a molecular weight of 421.27 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18422260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).