[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C15H14N2O5S — CID 2613523

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1C
InChIInChI=1S/C15H14N2O5S/c1-9-3-4-11(7-10(9)2)16-13(18)8-22-15(19)12-5-6-14(23-12)17(20)21/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyCKNBSCXWKAKYLQ-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.07
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2613523) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2613523
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1C
InChIInChI=1S/C15H14N2O5S/c1-9-3-4-11(7-10(9)2)16-13(18)8-22-15(19)12-5-6-14(23-12)17(20)21/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyCKNBSCXWKAKYLQ-UHFFFAOYSA-N
XLogP3.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.07
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-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4843131
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2612182
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31218911
[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 9364395
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2613523) is [2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is CKNBSCXWKAKYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-9-3-4-11(7-10(9)2)16-13(18)8-22-15(19)12-5-6-14(23-12)17(20)21/h3-7H,8H2,1-2H3,(H,16,18).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2613523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).