5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid

C11H11NO4S — CID 63943351

IUPAC5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid
SMILESC#CCNC(=O)C(C)Sc1ccc(C(=O)O)o1
InChIInChI=1S/C11H11NO4S/c1-3-6-12-10(13)7(2)17-9-5-4-8(16-9)11(14)15/h1,4-5,7H,6H2,2H3,(H,12,13)(H,14,15)
InChIKeyVULITDZGSPVHLK-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.21
Rot. Bonds5

About 5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid

5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid (PubChem CID 63943351) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid
PubChem CID63943351
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid
SMILESC#CCNC(=O)C(C)Sc1ccc(C(=O)O)o1
InChIInChI=1S/C11H11NO4S/c1-3-6-12-10(13)7(2)17-9-5-4-8(16-9)11(14)15/h1,4-5,7H,6H2,2H3,(H,12,13)(H,14,15)
InChIKeyVULITDZGSPVHLK-UHFFFAOYSA-N
XLogP1.21
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid
CID 63942969
2-phenylsulfanyl-N-prop-2-ynylpropanamide
CID 46653085
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 134037702
2-(4-amino-2-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide
CID 43305444
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 102630049
2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide
CID 43304841
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 47145388
2-(2-amino-5-ethoxyphenyl)sulfanyl-N-prop-2-ynylpropanamide
CID 79518987
(2R)-2-(4-ethylanilino)-N-prop-2-ynylpropanamide
CID 28884943
5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 114414880
2,4-dimethyl-6-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylic acid
CID 43514190
5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
CID 66104193

Frequently Asked Questions

What is the IUPAC name of 5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid (CID 63943351) is 5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid is C#CCNC(=O)C(C)Sc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid?
The InChIKey is VULITDZGSPVHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-3-6-12-10(13)7(2)17-9-5-4-8(16-9)11(14)15/h1,4-5,7H,6H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid?
5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63943351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).