2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione

C20H23N3O4S — CID 166810224

IUPAC2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione
SMILESCCOc1nc([C@@H](CSC)N2C(=O)c3cccc(NC)c3C2=O)ccc1OC
InChIInChI=1S/C20H23N3O4S/c1-5-27-18-16(26-3)10-9-13(22-18)15(11-28-4)23-19(24)12-7-6-8-14(21-2)17(12)20(23)25/h6-10,15,21H,5,11H2,1-4H3/t15-/m1/s1
InChIKeyGHPQSUBUSUUPNI-OAHLLOKOSA-N
MW401.49 g/mol
LogP3.23
Rot. Bonds8

About 2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione

2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione (PubChem CID 166810224) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione
PubChem CID166810224
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione
SMILESCCOc1nc([C@@H](CSC)N2C(=O)c3cccc(NC)c3C2=O)ccc1OC
InChIInChI=1S/C20H23N3O4S/c1-5-27-18-16(26-3)10-9-13(22-18)15(11-28-4)23-19(24)12-7-6-8-14(21-2)17(12)20(23)25/h6-10,15,21H,5,11H2,1-4H3/t15-/m1/s1
InChIKeyGHPQSUBUSUUPNI-OAHLLOKOSA-N
XLogP3.23
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione with MolForge

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Related Compounds

N-[2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide
CID 146403193
4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 146403090
N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide
CID 165041296
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
3-(3-ethoxy-4-methoxyphenyl)-N-hydroxy-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanamide
CID 142645659
N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide
CID 146403127
N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-phenylmethoxyacetamide;N-[2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]-2-methoxyacetamide;N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]-2-methoxyacetamide
CID 161400710
N-[5-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]propanamide
CID 156838524
2-(1-methoxybutan-2-yl)-4-(methylamino)isoindole-1,3-dione
CID 143507804
N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfinylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]formamide
CID 166810311
N-[7-chloro-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 146403145
N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide
CID 146403122

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione (CID 166810224) is 2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione is CCOc1nc([C@@H](CSC)N2C(=O)c3cccc(NC)c3C2=O)ccc1OC.
What is the InChIKey of 2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione?
The InChIKey is GHPQSUBUSUUPNI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-5-27-18-16(26-3)10-9-13(22-18)15(11-28-4)23-19(24)12-7-6-8-14(21-2)17(12)20(23)25/h6-10,15,21H,5,11H2,1-4H3/t15-/m1/s1.
What are the key properties of 2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione?
2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione has a molecular weight of 401.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione is sourced from PubChem (CID 166810224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).