[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C14H12N2O5S — CID 7837745

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5S/c1-9-6-7-22-13(9)14(18)21-8-12(17)15-10-4-2-3-5-11(10)16(19)20/h2-7H,8H2,1H3,(H,15,17)
InChIKeyZYWGAAQPCLIVQQ-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.76
Rot. Bonds5

About [2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7837745) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID7837745
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5S/c1-9-6-7-22-13(9)14(18)21-8-12(17)15-10-4-2-3-5-11(10)16(19)20/h2-7H,8H2,1H3,(H,15,17)
InChIKeyZYWGAAQPCLIVQQ-UHFFFAOYSA-N
XLogP2.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.76
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

[2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate
CID 71883876
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-benzylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835066
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926863
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7260754
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658420
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 7837745) is [2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is ZYWGAAQPCLIVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-9-6-7-22-13(9)14(18)21-8-12(17)15-10-4-2-3-5-11(10)16(19)20/h2-7H,8H2,1H3,(H,15,17).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 320.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).