1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid

C14H15NO5S — CID 23347616

IUPAC1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid
SMILESCC(CSC(=O)c1ccco1)C(=O)N1CCC=C1C(=O)O
InChIInChI=1S/C14H15NO5S/c1-9(8-21-14(19)11-5-3-7-20-11)12(16)15-6-2-4-10(15)13(17)18/h3-5,7,9H,2,6,8H2,1H3,(H,17,18)
InChIKeyLRQBWGXQKOFLIG-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.99
Rot. Bonds5

About 1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid

1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid (PubChem CID 23347616) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid
PubChem CID23347616
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid
SMILESCC(CSC(=O)c1ccco1)C(=O)N1CCC=C1C(=O)O
InChIInChI=1S/C14H15NO5S/c1-9(8-21-14(19)11-5-3-7-20-11)12(16)15-6-2-4-10(15)13(17)18/h3-5,7,9H,2,6,8H2,1H3,(H,17,18)
InChIKeyLRQBWGXQKOFLIG-UHFFFAOYSA-N
XLogP1.99
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

furan-2-carboxylic acid;methanol
CID 70611195
S-[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl] furan-2-carbothioate
CID 161241418
S-prop-2-enyl furan-2-carbothioate
CID 20981613
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
furan-2-carboxylic acid;methanamine
CID 82372767
furan-2-carboxylic acid;gold
CID 174701575
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;silver
CID 87285311
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119673057
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336755
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
furan-2-yl-(4-pentan-2-ylpiperazin-1-yl)methanone
CID 156542085

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid?
The IUPAC name of 1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid (CID 23347616) is 1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid.
What is the SMILES notation for 1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid?
The canonical SMILES for 1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid is CC(CSC(=O)c1ccco1)C(=O)N1CCC=C1C(=O)O.
What is the InChIKey of 1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid?
The InChIKey is LRQBWGXQKOFLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9(8-21-14(19)11-5-3-7-20-11)12(16)15-6-2-4-10(15)13(17)18/h3-5,7,9H,2,6,8H2,1H3,(H,17,18).
What are the key properties of 1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid?
1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-carbonylsulfanyl)-2-methylpropanoyl]-2,3-dihydropyrrole-5-carboxylic acid is sourced from PubChem (CID 23347616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).