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

C15H14N2O5S — CID 2378433

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

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

[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2378433) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2378433
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1
InChIInChI=1S/C15H14N2O5S/c1-9-3-4-11(10(2)7-9)16-13(18)8-22-15(19)12-5-6-14(23-12)17(20)21/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyIXXITMHMNVKMOT-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-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2537555
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2401181
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-Oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2402260
[2-(4-Tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2411698
[2-(Benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2416409
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2527204
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
5-Nitro-2-thiophenecarboxylic acid [2-oxo-2-(1-phenylethylamino)ethyl] ester
CID 3303189
5-Nitro-2-thiophenecarboxylic acid [2-oxo-2-[[oxo-[(phenylmethyl)amino]methyl]amino]ethyl] ester
CID 4832447
Thiophene-2-carboxylic acid (4-ethyl-phenylcarbamoyl)-methyl ester
CID 724429
Thiophene-2-carboxylic acid (2-ethyl-phenylcarbamoyl)-methyl ester
CID 724994

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2378433) is [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is IXXITMHMNVKMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-9-3-4-11(10(2)7-9)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-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(2,4-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-(2,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2378433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).