[2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C20H21N3O5S — CID 653849

IUPAC[2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCOCCNC(=O)C(OC(=O)CC1Sc2ccccc2NC1=O)c1ccncc1
InChIInChI=1S/C20H21N3O5S/c1-27-11-10-22-20(26)18(13-6-8-21-9-7-13)28-17(24)12-16-19(25)23-14-4-2-3-5-15(14)29-16/h2-9,16,18H,10-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyWPFJZQHOBSOUFZ-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.93
Rot. Bonds8

About [2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 653849) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID653849
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCOCCNC(=O)C(OC(=O)CC1Sc2ccccc2NC1=O)c1ccncc1
InChIInChI=1S/C20H21N3O5S/c1-27-11-10-22-20(26)18(13-6-8-21-9-7-13)28-17(24)12-16-19(25)23-14-4-2-3-5-15(14)29-16/h2-9,16,18H,10-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyWPFJZQHOBSOUFZ-UHFFFAOYSA-N
XLogP1.93
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 653849) is [2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is COCCNC(=O)C(OC(=O)CC1Sc2ccccc2NC1=O)c1ccncc1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is WPFJZQHOBSOUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-27-11-10-22-20(26)18(13-6-8-21-9-7-13)28-17(24)12-16-19(25)23-14-4-2-3-5-15(14)29-16/h2-9,16,18H,10-12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of [2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 415.47 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxo-1-pyridin-4-ylethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 653849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).