6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid

C11H13NO4S — CID 122462154

IUPAC6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1ncc(C(=O)O)cc1SCC
InChIInChI=1S/C11H13NO4S/c1-3-16-11(15)9-8(17-4-2)5-7(6-12-9)10(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyBIDPYTNHHGZYHI-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.07
Rot. Bonds5

About 6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid

6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid (PubChem CID 122462154) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid
PubChem CID122462154
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1ncc(C(=O)O)cc1SCC
InChIInChI=1S/C11H13NO4S/c1-3-16-11(15)9-8(17-4-2)5-7(6-12-9)10(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyBIDPYTNHHGZYHI-UHFFFAOYSA-N
XLogP2.07
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-ethylsulfanyl-5-(methoxymethoxy)pyridine-2-carboxylate
CID 135319653
methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate
CID 134466850
6-amino-5-ethoxycarbonylpyridine-3-carboxylic acid
CID 170903103
5-ethoxycarbonyl-3-methoxypyridine-2-carboxylic acid
CID 22923766
5-ethoxycarbonyl-3-propoxypyridine-2-carboxylic acid
CID 22923831
CID 163834980
CID 163834980
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324
5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid
CID 131431578
ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate
CID 121398046
ethyl 5-amino-3-fluoropyridine-2-carboxylate
CID 119005075
ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate
CID 159825970
ethyl 3,5-diethylpyridine-2-carboxylate
CID 67884033

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid (CID 122462154) is 6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid is CCOC(=O)c1ncc(C(=O)O)cc1SCC.
What is the InChIKey of 6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid?
The InChIKey is BIDPYTNHHGZYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-16-11(15)9-8(17-4-2)5-7(6-12-9)10(13)14/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid?
6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 122462154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).