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

C17H14N2O4S — CID 18422189

IUPACethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C17H14N2O4S/c1-2-23-17(20)15-11-7-3-6-10-14(11)24-16(15)18-12-8-4-5-9-13(12)19(21)22/h3-10,18H,2H2,1H3
InChIKeyMIGLNVQWMJSSTR-UHFFFAOYSA-N
MW342.38 g/mol
LogP4.73
Rot. Bonds5

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

ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate (PubChem CID 18422189) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
PubChem CID18422189
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Nameethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C17H14N2O4S/c1-2-23-17(20)15-11-7-3-6-10-14(11)24-16(15)18-12-8-4-5-9-13(12)19(21)22/h3-10,18H,2H2,1H3
InChIKeyMIGLNVQWMJSSTR-UHFFFAOYSA-N
XLogP4.73
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 54.73
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-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422260
2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 91500397
6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 141007019
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate
CID 46506432
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate
CID 20515465
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673266
methyl 2-(methylamino)-1-benzothiophene-3-carboxylate
CID 20676197
ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2619442
ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
CID 14868511

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate (CID 18422189) is ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(Nc2ccccc2[N+](=O)[O-])sc2ccccc12.
What is the InChIKey of ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate?
The InChIKey is MIGLNVQWMJSSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-2-23-17(20)15-11-7-3-6-10-14(11)24-16(15)18-12-8-4-5-9-13(12)19(21)22/h3-10,18H,2H2,1H3.
What are the key properties of ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate?
ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18422189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).