4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid

C13H16N2O4S — CID 115291465

IUPAC4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid
SMILESCSc1ncccc1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H16N2O4S/c1-20-11-9(3-2-6-14-11)10(16)15-13(12(17)18)4-7-19-8-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyKLKFLKVPIZMATK-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.17
Rot. Bonds4

About 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid

4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid (PubChem CID 115291465) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid
PubChem CID115291465
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid
SMILESCSc1ncccc1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H16N2O4S/c1-20-11-9(3-2-6-14-11)10(16)15-13(12(17)18)4-7-19-8-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyKLKFLKVPIZMATK-UHFFFAOYSA-N
XLogP1.17
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methylsulfanylpyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43351170
4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 82826795
4-[(2-iodobenzoyl)amino]oxane-4-carboxylic acid
CID 115291425
4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280132
4-[(3-methylpyridine-4-carbonyl)amino]oxane-4-carboxylic acid
CID 114278637
4-[(2-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 115291380
4-(isoquinoline-1-carbonylamino)oxane-4-carboxylic acid
CID 119068389
3-[(6-fluoroquinoline-8-carbonyl)amino]oxolane-3-carboxylic acid
CID 120532730
ethenyl 2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-dihydroindene-2-carboxylate
CID 163867210
N-cyclopropyl-2-methylsulfanylpyridine-3-carboxamide
CID 26736800
4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291662
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]oxane-4-carboxylic acid
CID 115293169

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid (CID 115291465) is 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid is CSc1ncccc1C(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid?
The InChIKey is KLKFLKVPIZMATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-20-11-9(3-2-6-14-11)10(16)15-13(12(17)18)4-7-19-8-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid?
4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).