N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide

C20H20FN3O6S — CID 166810311

IUPACN-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide
SMILESCCOc1nc(C(CS(C)=O)N2C(=O)c3c(F)ccc(NC=O)c3C2=O)ccc1OC
InChIInChI=1S/C20H20FN3O6S/c1-4-30-18-15(29-2)8-7-12(23-18)14(9-31(3)28)24-19(26)16-11(21)5-6-13(22-10-25)17(16)20(24)27/h5-8,10,14H,4,9H2,1-3H3,(H,22,25)
InChIKeyZYGBWYYGVRIJDJ-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.91
Rot. Bonds9

About N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide

N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide (PubChem CID 166810311) has the molecular formula C20H20FN3O6S and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide.

Molecular Properties

Compound NameN-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide
PubChem CID166810311
Molecular FormulaC20H20FN3O6S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC NameN-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide
SMILESCCOc1nc(C(CS(C)=O)N2C(=O)c3c(F)ccc(NC=O)c3C2=O)ccc1OC
InChIInChI=1S/C20H20FN3O6S/c1-4-30-18-15(29-2)8-7-12(23-18)14(9-31(3)28)24-19(26)16-11(21)5-6-13(22-10-25)17(16)20(24)27/h5-8,10,14H,4,9H2,1-3H3,(H,22,25)
InChIKeyZYGBWYYGVRIJDJ-UHFFFAOYSA-N
XLogP1.91
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide?
The IUPAC name of N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide (CID 166810311) is N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide.
What is the SMILES notation for N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide?
The canonical SMILES for N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide is CCOc1nc(C(CS(C)=O)N2C(=O)c3c(F)ccc(NC=O)c3C2=O)ccc1OC.
What is the InChIKey of N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide?
The InChIKey is ZYGBWYYGVRIJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O6S/c1-4-30-18-15(29-2)8-7-12(23-18)14(9-31(3)28)24-19(26)16-11(21)5-6-13(22-10-25)17(16)20(24)27/h5-8,10,14H,4,9H2,1-3H3,(H,22,25).
What are the key properties of N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide?
N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide has a molecular weight of 449.46 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide is sourced from PubChem (CID 166810311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).