[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

C15H14N2O5S — CID 7837798

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])s1
InChIInChI=1S/C15H14N2O5S/c1-9-4-3-5-11(17(20)21)14(9)16-13(18)8-22-15(19)12-7-6-10(2)23-12/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyCDKYRKYFLJBUGC-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.07
Rot. Bonds5

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 7837798) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID7837798
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])s1
InChIInChI=1S/C15H14N2O5S/c1-9-4-3-5-11(17(20)21)14(9)16-13(18)8-22-15(19)12-7-6-10(2)23-12/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyCDKYRKYFLJBUGC-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-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2335919
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2700958
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418660
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505442
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291745
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505403
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666196
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916295

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 7837798) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])s1.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is CDKYRKYFLJBUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-9-4-3-5-11(17(20)21)14(9)16-13(18)8-22-15(19)12-7-6-10(2)23-12/h3-7H,8H2,1-2H3,(H,16,18).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-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-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).