[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C16H16N2O6S — CID 7648323

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(C)sc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6S/c1-9-6-12(10(2)25-9)16(20)24-8-15(19)17-13-5-4-11(23-3)7-14(13)18(21)22/h4-7H,8H2,1-3H3,(H,17,19)
InChIKeySNEXBEWPXGGWSG-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.08
Rot. Bonds6

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 7648323) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID7648323
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(C)sc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6S/c1-9-6-12(10(2)25-9)16(20)24-8-15(19)17-13-5-4-11(23-3)7-14(13)18(21)22/h4-7H,8H2,1-3H3,(H,17,19)
InChIKeySNEXBEWPXGGWSG-UHFFFAOYSA-N
XLogP3.08
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 33479245
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23793743
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787669
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806826
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540072
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 33278416
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660116
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23966770
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3351194

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 7648323) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is COc1ccc(NC(=O)COC(=O)c2cc(C)sc2C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is SNEXBEWPXGGWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-9-6-12(10(2)25-9)16(20)24-8-15(19)17-13-5-4-11(23-3)7-14(13)18(21)22/h4-7H,8H2,1-3H3,(H,17,19).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7648323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).