5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid

C14H19NO4S — CID 63942950

IUPAC5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(SCC(=O)N2CCCCCCC2)o1
InChIInChI=1S/C14H19NO4S/c16-12(15-8-4-2-1-3-5-9-15)10-20-13-7-6-11(19-13)14(17)18/h6-7H,1-5,8-10H2,(H,17,18)
InChIKeyUXEWSMXXGSRQEZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.86
Rot. Bonds4

About 5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid

5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid (PubChem CID 63942950) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
PubChem CID63942950
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(SCC(=O)N2CCCCCCC2)o1
InChIInChI=1S/C14H19NO4S/c16-12(15-8-4-2-1-3-5-9-15)10-20-13-7-6-11(19-13)14(17)18/h6-7H,1-5,8-10H2,(H,17,18)
InChIKeyUXEWSMXXGSRQEZ-UHFFFAOYSA-N
XLogP2.86
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
CID 66044939
5-(2-oxo-2-piperidin-1-ylethyl)sulfinylfuran-2-carboxylic acid
CID 63944401
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 113371968
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317125
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942948
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941798
5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941977
2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 114236281

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid (CID 63942950) is 5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid is O=C(O)c1ccc(SCC(=O)N2CCCCCCC2)o1.
What is the InChIKey of 5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The InChIKey is UXEWSMXXGSRQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-12(15-8-4-2-1-3-5-9-15)10-20-13-7-6-11(19-13)14(17)18/h6-7H,1-5,8-10H2,(H,17,18).
What are the key properties of 5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63942950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).