6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid

C12H16N2O5S — CID 163276018

IUPAC6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid
SMILESCCO/N=C(\C)c1ccc(S(=O)(=O)CC)c(C(=O)O)n1
InChIInChI=1S/C12H16N2O5S/c1-4-19-14-8(3)9-6-7-10(20(17,18)5-2)11(13-9)12(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)/b14-8+
InChIKeySXXQZSDHNWQEEL-RIYZIHGNSA-N
MW300.34 g/mol
LogP1.33
Rot. Bonds6

About 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid

6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid (PubChem CID 163276018) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid
PubChem CID163276018
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid
SMILESCCO/N=C(\C)c1ccc(S(=O)(=O)CC)c(C(=O)O)n1
InChIInChI=1S/C12H16N2O5S/c1-4-19-14-8(3)9-6-7-10(20(17,18)5-2)11(13-9)12(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)/b14-8+
InChIKeySXXQZSDHNWQEEL-RIYZIHGNSA-N
XLogP1.33
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate
CID 169261950
sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
CID 129069213
6-chloro-N'-ethoxy-5-(methylsulfamoyl)pyridine-2-carboximidamide
CID 174144489
3-propylsulfonylpyridine-2-carboxylic acid
CID 129069140
1-[5-[(E)-N-ethoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethanone
CID 14099083
5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid
CID 162442570
2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
CID 86213592
(Z)-N-ethoxy-1-(4-methoxyphenyl)ethanimine
CID 142977776
2-[(Z)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyacetic acid
CID 149383039
2-[1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyacetic acid
CID 123144089
N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide
CID 169261983
6-acetyl-3-methoxypyridine-2-carboxylic acid
CID 83818532

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid?
The IUPAC name of 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid (CID 163276018) is 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid is CCO/N=C(\C)c1ccc(S(=O)(=O)CC)c(C(=O)O)n1.
What is the InChIKey of 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid?
The InChIKey is SXXQZSDHNWQEEL-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-4-19-14-8(3)9-6-7-10(20(17,18)5-2)11(13-9)12(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)/b14-8+.
What are the key properties of 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid?
6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid is sourced from PubChem (CID 163276018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).