5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid

C16H16FNO4S — CID 119226160

IUPAC5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)CCSc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C16H16FNO4S/c1-10-14(16(20)21)8-12(22-10)9-18-15(19)6-7-23-13-4-2-11(17)3-5-13/h2-5,8H,6-7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyLVIDDFQDRDMOHV-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.22
Rot. Bonds7

About 5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226160) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226160
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)CCSc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C16H16FNO4S/c1-10-14(16(20)21)8-12(22-10)9-18-15(19)6-7-23-13-4-2-11(17)3-5-13/h2-5,8H,6-7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyLVIDDFQDRDMOHV-UHFFFAOYSA-N
XLogP3.22
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226160) is 5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)CCSc2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is LVIDDFQDRDMOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-10-14(16(20)21)8-12(22-10)9-18-15(19)6-7-23-13-4-2-11(17)3-5-13/h2-5,8H,6-7,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 337.37 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-fluorophenyl)sulfanylpropanoylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).