methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate

C12H16N2O3S — CID 145282528

IUPACmethyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate
SMILESCCS(=O)c1ccc(NC2CC2)nc1C(=O)OC
InChIInChI=1S/C12H16N2O3S/c1-3-18(16)9-6-7-10(13-8-4-5-8)14-11(9)12(15)17-2/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyZSQRUAINHYXBRR-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.57
Rot. Bonds5

About methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate

methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate (PubChem CID 145282528) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate
PubChem CID145282528
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate
SMILESCCS(=O)c1ccc(NC2CC2)nc1C(=O)OC
InChIInChI=1S/C12H16N2O3S/c1-3-18(16)9-6-7-10(13-8-4-5-8)14-11(9)12(15)17-2/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKeyZSQRUAINHYXBRR-UHFFFAOYSA-N
XLogP1.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate?
The IUPAC name of methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate (CID 145282528) is methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate is CCS(=O)c1ccc(NC2CC2)nc1C(=O)OC.
What is the InChIKey of methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate?
The InChIKey is ZSQRUAINHYXBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-18(16)9-6-7-10(13-8-4-5-8)14-11(9)12(15)17-2/h6-8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate?
methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclopropylamino)-3-ethylsulfinylpyridine-2-carboxylate is sourced from PubChem (CID 145282528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).