methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate

C12H16N2O5S — CID 169261950

IUPACmethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate
SMILESCCO/N=C(\C)c1ccc(S(C)(=O)=O)c(C(=O)OC)n1
InChIInChI=1S/C12H16N2O5S/c1-5-19-14-8(2)9-6-7-10(20(4,16)17)11(13-9)12(15)18-3/h6-7H,5H2,1-4H3/b14-8+
InChIKeyWDIHWVGWIUNFOO-RIYZIHGNSA-N
MW300.34 g/mol
LogP1.03
Rot. Bonds5

About methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate

methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate (PubChem CID 169261950) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate
PubChem CID169261950
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Namemethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate
SMILESCCO/N=C(\C)c1ccc(S(C)(=O)=O)c(C(=O)OC)n1
InChIInChI=1S/C12H16N2O5S/c1-5-19-14-8(2)9-6-7-10(20(4,16)17)11(13-9)12(15)18-3/h6-7H,5H2,1-4H3/b14-8+
InChIKeyWDIHWVGWIUNFOO-RIYZIHGNSA-N
XLogP1.03
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-ethylsulfonylpyridine-2-carboxylic acid
CID 163276018
N'-ethoxy-5-methylsulfonyl-6-(5-methyl-2H-triazol-4-yl)pyridine-2-carboximidamide
CID 169261983
5-ethyl-6-methoxycarbonylpyridine-2-carboxylic acid
CID 176920520
methyl 2-ethyl-4-methylsulfonyl-3-trimethylsilylbenzoate
CID 151746250
4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
CID 42924870
dimethyl 3-tributylstannylpyridine-2,6-dicarboxylate
CID 71408098
(Z)-N-ethoxy-1-(4-methoxyphenyl)ethanimine
CID 142977776
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
CID 18937016
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
ethyl 5-chloro-2-methylsulfonylbenzoate
CID 82551225
methyl 2-chloro-6-(methylsulfonylmethyl)pyridine-3-carboxylate
CID 150679843

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate?
The IUPAC name of methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate (CID 169261950) is methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate is CCO/N=C(\C)c1ccc(S(C)(=O)=O)c(C(=O)OC)n1.
What is the InChIKey of methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate?
The InChIKey is WDIHWVGWIUNFOO-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-5-19-14-8(2)9-6-7-10(20(4,16)17)11(13-9)12(15)18-3/h6-7H,5H2,1-4H3/b14-8+.
What are the key properties of methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate?
methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-methylsulfonylpyridine-2-carboxylate is sourced from PubChem (CID 169261950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).