5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid

C12H15NO6S — CID 120821087

IUPAC5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NC2CCS(=O)(=O)C2)cc1C(=O)O
InChIInChI=1S/C12H15NO6S/c1-2-9-8(12(15)16)5-10(19-9)11(14)13-7-3-4-20(17,18)6-7/h5,7H,2-4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyAVKGTAYMJDUWMA-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.46
Rot. Bonds4

About 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid

5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid (PubChem CID 120821087) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid
PubChem CID120821087
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NC2CCS(=O)(=O)C2)cc1C(=O)O
InChIInChI=1S/C12H15NO6S/c1-2-9-8(12(15)16)5-10(19-9)11(14)13-7-3-4-20(17,18)6-7/h5,7H,2-4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyAVKGTAYMJDUWMA-UHFFFAOYSA-N
XLogP0.46
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-6-ethyl-4-oxochromene-2-carboxamide
CID 40643679
5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid
CID 120822201
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 82108858
5-[(3-ethoxy-2,2-diethylcyclobutyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120822495
3-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110355698
N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-oxo-1H-pyridine-3-carboxamide
CID 156586122
N-(1,1-dioxothiolan-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 45148387
2-ethyl-5-[(1-ethylcyclobutyl)carbamoyl]furan-3-carboxylic acid
CID 120822379
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054366
2-ethyl-5-[(2-methyl-1,3-dihydroinden-2-yl)carbamoyl]furan-3-carboxylic acid
CID 120822622

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid (CID 120821087) is 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)NC2CCS(=O)(=O)C2)cc1C(=O)O.
What is the InChIKey of 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid?
The InChIKey is AVKGTAYMJDUWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-2-9-8(12(15)16)5-10(19-9)11(14)13-7-3-4-20(17,18)6-7/h5,7H,2-4,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid?
5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120821087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).