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

C19H21N3O6S — CID 146403090

IUPAC4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(N)c3C2=O)ccc1OC
InChIInChI=1S/C19H21N3O6S/c1-4-28-17-15(27-2)9-8-13(21-17)14(10-29(3,25)26)22-18(23)11-6-5-7-12(20)16(11)19(22)24/h5-9,14H,4,10,20H2,1-3H3/t14-/m1/s1
InChIKeyLKPMTAITHXFICA-CQSZACIVSA-N
MW419.46 g/mol
LogP1.45
Rot. Bonds7

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

4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione (PubChem CID 146403090) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione
PubChem CID146403090
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(N)c3C2=O)ccc1OC
InChIInChI=1S/C19H21N3O6S/c1-4-28-17-15(27-2)9-8-13(21-17)14(10-29(3,25)26)22-18(23)11-6-5-7-12(20)16(11)19(22)24/h5-9,14H,4,10,20H2,1-3H3/t14-/m1/s1
InChIKeyLKPMTAITHXFICA-CQSZACIVSA-N
XLogP1.45
TPSA128.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione (CID 146403090) is 4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione is CCOc1nc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(N)c3C2=O)ccc1OC.
What is the InChIKey of 4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
The InChIKey is LKPMTAITHXFICA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-4-28-17-15(27-2)9-8-13(21-17)14(10-29(3,25)26)22-18(23)11-6-5-7-12(20)16(11)19(22)24/h5-9,14H,4,10,20H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione?
4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione has a molecular weight of 419.46 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione is sourced from PubChem (CID 146403090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).