5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C16H15F2NO4S — CID 119222214

IUPAC5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CSc2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C16H15F2NO4S/c1-9-12(16(21)22)5-10(23-9)7-19(2)15(20)8-24-11-3-4-13(17)14(18)6-11/h3-6H,7-8H2,1-2H3,(H,21,22)
InChIKeyVFDXADRXYVNMGA-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.32
Rot. Bonds6

About 5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222214) has the molecular formula C16H15F2NO4S and a molecular weight of 355.36 g/mol. Its IUPAC name is 5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222214
Molecular FormulaC16H15F2NO4S
Molecular Weight355.36 g/mol
Exact Mass355.07
IUPAC Name5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CSc2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C16H15F2NO4S/c1-9-12(16(21)22)5-10(23-9)7-19(2)15(20)8-24-11-3-4-13(17)14(18)6-11/h3-6H,7-8H2,1-2H3,(H,21,22)
InChIKeyVFDXADRXYVNMGA-UHFFFAOYSA-N
XLogP3.32
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222214) is 5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)CSc2ccc(F)c(F)c2)cc1C(=O)O.
What is the InChIKey of 5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is VFDXADRXYVNMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4S/c1-9-12(16(21)22)5-10(23-9)7-19(2)15(20)8-24-11-3-4-13(17)14(18)6-11/h3-6H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 355.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(3,4-difluorophenyl)sulfanylacetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).