2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid

C10H11NO5S — CID 103255021

IUPAC2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C10H11NO5S/c12-10(13)8-1-3-16-9(8)5-11-7-2-4-17(14,15)6-7/h1-4,7,11H,5-6H2,(H,12,13)
InChIKeyWDAUSEBXJKTTKD-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.38
Rot. Bonds4

About 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid

2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 103255021) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID103255021
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C10H11NO5S/c12-10(13)8-1-3-16-9(8)5-11-7-2-4-17(14,15)6-7/h1-4,7,11H,5-6H2,(H,12,13)
InChIKeyWDAUSEBXJKTTKD-UHFFFAOYSA-N
XLogP0.38
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid (CID 103255021) is 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNC1C=CS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is WDAUSEBXJKTTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c12-10(13)8-1-3-16-9(8)5-11-7-2-4-17(14,15)6-7/h1-4,7,11H,5-6H2,(H,12,13).
What are the key properties of 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid?
2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 257.27 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103255021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).