4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid

C13H16N2O4S — CID 82904565

IUPAC4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid
SMILESCOC(=O)c1ccc(N2CCSCC2C(=O)O)nc1C
InChIInChI=1S/C13H16N2O4S/c1-8-9(13(18)19-2)3-4-11(14-8)15-5-6-20-7-10(15)12(16)17/h3-4,10H,5-7H2,1-2H3,(H,16,17)
InChIKeyQNCITRHRAKHVTR-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.18
Rot. Bonds3

About 4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid

4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904565) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid
PubChem CID82904565
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid
SMILESCOC(=O)c1ccc(N2CCSCC2C(=O)O)nc1C
InChIInChI=1S/C13H16N2O4S/c1-8-9(13(18)19-2)3-4-11(14-8)15-5-6-20-7-10(15)12(16)17/h3-4,10H,5-7H2,1-2H3,(H,16,17)
InChIKeyQNCITRHRAKHVTR-UHFFFAOYSA-N
XLogP1.18
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
CID 113337632
4-(3,6-dimethylpyrazin-2-yl)thiomorpholine-3-carboxylic acid
CID 82904167
1-(6-methoxy-5-methoxycarbonyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 122058782
methyl 2-methyl-6-[(2S,3S,6S)-2,3,6-trimethylmorpholin-4-yl]pyridine-3-carboxylate
CID 124861805
methyl 2-methyl-6-[(2S,3R,6S)-2,3,6-trimethylmorpholin-4-yl]pyridine-3-carboxylate
CID 124861807
methyl 2-methyl-6-(3-methylmorpholin-4-yl)pyridine-3-carboxylate
CID 133418545
methyl 2-methyl-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxylate
CID 133432159
methyl 6-[(3R)-3-aminopiperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 102986351
methyl 6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyridine-3-carboxylate
CID 133421468
methyl 6-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
CID 100685192
4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid
CID 82901429
4-[5-(dimethylsulfamoyl)-2-pyridinyl]thiomorpholine-3-carboxylic acid
CID 103340906

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid (CID 82904565) is 4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid is COC(=O)c1ccc(N2CCSCC2C(=O)O)nc1C.
What is the InChIKey of 4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid?
The InChIKey is QNCITRHRAKHVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8-9(13(18)19-2)3-4-11(14-8)15-5-6-20-7-10(15)12(16)17/h3-4,10H,5-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid?
4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxycarbonyl-6-methyl-2-pyridinyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).