5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid

C11H15NO5S — CID 104608237

IUPAC5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H15NO5S/c13-11(14)8-5-10(17-7-8)6-12-9-1-3-18(15,16)4-2-9/h5,7,9,12H,1-4,6H2,(H,13,14)
InChIKeyQOEKUXUIHGBHSH-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.64
Rot. Bonds4

About 5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid

5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 104608237) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID104608237
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H15NO5S/c13-11(14)8-5-10(17-7-8)6-12-9-1-3-18(15,16)4-2-9/h5,7,9,12H,1-4,6H2,(H,13,14)
InChIKeyQOEKUXUIHGBHSH-UHFFFAOYSA-N
XLogP0.64
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid
CID 113432450
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 104608993
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-3-carboxylic acid
CID 55053671
5-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-3-carboxylic acid
CID 104609241
5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]furan-3-carboxylic acid
CID 104608366
5-[(8-tricyclo[5.2.1.02,6]decanylamino)methyl]furan-3-carboxylic acid
CID 104608471
5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 113432528
5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]furan-3-carboxylic acid
CID 104608081
methyl 5-[[(1-propylpiperidin-4-yl)amino]methyl]furan-3-carboxylate
CID 104586644
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
5-(hydroxymethyl)furan-3-carboxylic acid
CID 15422126

Frequently Asked Questions

What is the IUPAC name of 5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid (CID 104608237) is 5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is QOEKUXUIHGBHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c13-11(14)8-5-10(17-7-8)6-12-9-1-3-18(15,16)4-2-9/h5,7,9,12H,1-4,6H2,(H,13,14).
What are the key properties of 5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid?
5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,1-dioxothian-4-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).