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

C16H14N2O5S — CID 71883876

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate
SMILESO=C(COC(=O)c1sccc1C1CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5S/c19-14(17-12-3-1-2-4-13(12)18(21)22)9-23-16(20)15-11(7-8-24-15)10-5-6-10/h1-4,7-8,10H,5-6,9H2,(H,17,19)
InChIKeyUQGISIFQHKPVLL-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.33
Rot. Bonds6

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

[2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate (PubChem CID 71883876) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate
PubChem CID71883876
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate
SMILESO=C(COC(=O)c1sccc1C1CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5S/c19-14(17-12-3-1-2-4-13(12)18(21)22)9-23-16(20)15-11(7-8-24-15)10-5-6-10/h1-4,7-8,10H,5-6,9H2,(H,17,19)
InChIKeyUQGISIFQHKPVLL-UHFFFAOYSA-N
XLogP3.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.33
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-methylthiophene-2-carboxylate
CID 7837745
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(2-nitroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807700
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7260754
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate
CID 71936421
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate (CID 71883876) is [2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate is O=C(COC(=O)c1sccc1C1CC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate?
The InChIKey is UQGISIFQHKPVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c19-14(17-12-3-1-2-4-13(12)18(21)22)9-23-16(20)15-11(7-8-24-15)10-5-6-10/h1-4,7-8,10H,5-6,9H2,(H,17,19).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 3.33, 6 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-cyclopropylthiophene-2-carboxylate is sourced from PubChem (CID 71883876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).