[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C21H20N2O4S — CID 7276726

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H20N2O4S/c24-19(23-11-5-7-14-6-1-3-9-16(14)23)13-27-20(25)12-18-21(26)22-15-8-2-4-10-17(15)28-18/h1-4,6,8-10,18H,5,7,11-13H2,(H,22,26)/t18-/m0/s1
InChIKeyRJEAOEKFXTVUGV-SFHVURJKSA-N
MW396.47 g/mol
LogP3.01
Rot. Bonds4

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7276726) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7276726
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H20N2O4S/c24-19(23-11-5-7-14-6-1-3-9-16(14)23)13-27-20(25)12-18-21(26)22-15-8-2-4-10-17(15)28-18/h1-4,6,8-10,18H,5,7,11-13H2,(H,22,26)/t18-/m0/s1
InChIKeyRJEAOEKFXTVUGV-SFHVURJKSA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-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

Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 2999626
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607956
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
CID 7775150
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-phenylacetate
CID 55319315
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842352
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 75414740
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822059
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55418717
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 51325809

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7276726) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is RJEAOEKFXTVUGV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-19(23-11-5-7-14-6-1-3-9-16(14)23)13-27-20(25)12-18-21(26)22-15-8-2-4-10-17(15)28-18/h1-4,6,8-10,18H,5,7,11-13H2,(H,22,26)/t18-/m0/s1.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 396.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7276726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).