5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid

C14H17NO5S — CID 63943336

IUPAC5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid
SMILESCCC(CC)N1C(=O)CC(Sc2ccc(C(=O)O)o2)C1=O
InChIInChI=1S/C14H17NO5S/c1-3-8(4-2)15-11(16)7-10(13(15)17)21-12-6-5-9(20-12)14(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyASIIJYDBMQXXBG-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.39
Rot. Bonds6

About 5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid

5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid (PubChem CID 63943336) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid
PubChem CID63943336
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid
SMILESCCC(CC)N1C(=O)CC(Sc2ccc(C(=O)O)o2)C1=O
InChIInChI=1S/C14H17NO5S/c1-3-8(4-2)15-11(16)7-10(13(15)17)21-12-6-5-9(20-12)14(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyASIIJYDBMQXXBG-UHFFFAOYSA-N
XLogP2.39
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione
CID 43638585
methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115561
2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
CID 61301262
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]acetic acid
CID 43638643
2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylacetic acid
CID 43638328
5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
CID 66044939
5-decylsulfanylfuran-2-carboxylic acid
CID 21327068
2-[(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)amino]-3-methylbutanoic acid
CID 43638681
4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
CID 79554705
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7060641
2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
CID 5074619

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid (CID 63943336) is 5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid is CCC(CC)N1C(=O)CC(Sc2ccc(C(=O)O)o2)C1=O.
What is the InChIKey of 5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid?
The InChIKey is ASIIJYDBMQXXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-8(4-2)15-11(16)7-10(13(15)17)21-12-6-5-9(20-12)14(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid?
5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63943336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).