[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate

C16H16N2O5S — CID 2402260

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1
InChIInChI=1S/C16H16N2O5S/c1-9-6-10(2)15(11(3)7-9)17-13(19)8-23-16(20)12-4-5-14(24-12)18(21)22/h4-7H,8H2,1-3H3,(H,17,19)
InChIKeyRNGWMUWIBHGPNA-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.38
Rot. Bonds5

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2402260) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2402260
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1
InChIInChI=1S/C16H16N2O5S/c1-9-6-10(2)15(11(3)7-9)17-13(19)8-23-16(20)12-4-5-14(24-12)18(21)22/h4-7H,8H2,1-3H3,(H,17,19)
InChIKeyRNGWMUWIBHGPNA-UHFFFAOYSA-N
XLogP3.38
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.38
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-(2,4-Dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2378433
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2401181
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[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
Thiophene-2-carboxylic acid (4-ethyl-phenylcarbamoyl)-methyl ester
CID 724429
Thiophene-2-carboxylic acid (2-ethyl-phenylcarbamoyl)-methyl ester
CID 724994
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 2364067

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate (CID 2402260) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is RNGWMUWIBHGPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-9-6-10(2)15(11(3)7-9)17-13(19)8-23-16(20)12-4-5-14(24-12)18(21)22/h4-7H,8H2,1-3H3,(H,17,19).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2402260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).