5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C17H18FNO4S — CID 119222020

IUPAC5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCSc2ccccc2F)cc1C(=O)O
InChIInChI=1S/C17H18FNO4S/c1-11-13(17(21)22)9-12(23-11)10-19(2)16(20)7-8-24-15-6-4-3-5-14(15)18/h3-6,9H,7-8,10H2,1-2H3,(H,21,22)
InChIKeyHRAFXBXNBWZIJY-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.57
Rot. Bonds7

About 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222020) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222020
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCSc2ccccc2F)cc1C(=O)O
InChIInChI=1S/C17H18FNO4S/c1-11-13(17(21)22)9-12(23-11)10-19(2)16(20)7-8-24-15-6-4-3-5-14(15)18/h3-6,9H,7-8,10H2,1-2H3,(H,21,22)
InChIKeyHRAFXBXNBWZIJY-UHFFFAOYSA-N
XLogP3.57
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222020) is 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)CCSc2ccccc2F)cc1C(=O)O.
What is the InChIKey of 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is HRAFXBXNBWZIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-11-13(17(21)22)9-12(23-11)10-19(2)16(20)7-8-24-15-6-4-3-5-14(15)18/h3-6,9H,7-8,10H2,1-2H3,(H,21,22).
What are the key properties of 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).