5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid

C13H17NO4S — CID 63941810

IUPAC5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESC=C(C)CN(CC)C(=O)CSc1ccc(C(=O)O)o1
InChIInChI=1S/C13H17NO4S/c1-4-14(7-9(2)3)11(15)8-19-12-6-5-10(18-12)13(16)17/h5-6H,2,4,7-8H2,1,3H3,(H,16,17)
InChIKeyYDYOUIPRPFFLOO-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.49
Rot. Bonds7

About 5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid

5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid (PubChem CID 63941810) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
PubChem CID63941810
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESC=C(C)CN(CC)C(=O)CSc1ccc(C(=O)O)o1
InChIInChI=1S/C13H17NO4S/c1-4-14(7-9(2)3)11(15)8-19-12-6-5-10(18-12)13(16)17/h5-6H,2,4,7-8H2,1,3H3,(H,16,17)
InChIKeyYDYOUIPRPFFLOO-UHFFFAOYSA-N
XLogP2.49
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
CID 66044939
5-[ethyl(2-methylprop-2-enyl)carbamoyl]furan-2-carboxylic acid
CID 75356028
N-ethyl-N-(2-methylprop-2-enyl)-2-phenylsulfanylacetamide
CID 78762330
5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941798
N-ethyl-N-(2-methylprop-2-enyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 47095346
N-ethyl-N-(2-methylprop-2-enyl)-2-pyridin-2-ylsulfanylacetamide
CID 47095628
N-ethyl-N-(2-methylprop-2-enyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78761564
2-[(5-amino-2-pyridinyl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 43300945
N-ethyl-N-(2-methylprop-2-enyl)-2-quinolin-2-ylsulfanylacetamide
CID 78761780
N-ethyl-N-(2-methylprop-2-enyl)-2-(4-nitrophenyl)acetamide
CID 134013284
5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941977
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556

Frequently Asked Questions

What is the IUPAC name of 5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid (CID 63941810) is 5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid is C=C(C)CN(CC)C(=O)CSc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The InChIKey is YDYOUIPRPFFLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-4-14(7-9(2)3)11(15)8-19-12-6-5-10(18-12)13(16)17/h5-6H,2,4,7-8H2,1,3H3,(H,16,17).
What are the key properties of 5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63941810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).