[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

C26H22N2O5S — CID 3938639

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C26H22N2O5S/c29-25(27-18-12-13-34(31,32)16-18)15-33-26(30)22-14-24(28-23-11-4-3-9-21(22)23)20-10-5-7-17-6-1-2-8-19(17)20/h1-11,14,18H,12-13,15-16H2,(H,27,29)
InChIKeyAMNUJKRUNJBERI-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.52
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (PubChem CID 3938639) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
PubChem CID3938639
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C26H22N2O5S/c29-25(27-18-12-13-34(31,32)16-18)15-33-26(30)22-14-24(28-23-11-4-3-9-21(22)23)20-10-5-7-17-6-1-2-8-19(17)20/h1-11,14,18H,12-13,15-16H2,(H,27,29)
InChIKeyAMNUJKRUNJBERI-UHFFFAOYSA-N
XLogP3.52
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate 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-Oxo-2-(propan-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2427239
(2s)-1-Oxo-1-[(4-Sulfamoylphenyl)amino]propan-2-Yl (2s)-2-Methyl-1,2,3,4-Tetrahydroacridine-9-Carboxylate
CID 2307617
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate
CID 2080193
[2-Oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] 2-methylquinoline-4-carboxylate
CID 2084851
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2122837
[2-(Butylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2428425
[2-Oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2998433
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 3357104
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-methylquinoline-4-carboxylate
CID 3417426
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 3920434
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 3991315
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 3996045

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate (CID 3938639) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The InChIKey is AMNUJKRUNJBERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c29-25(27-18-12-13-34(31,32)16-18)15-33-26(30)22-14-24(28-23-11-4-3-9-21(22)23)20-10-5-7-17-6-1-2-8-19(17)20/h1-11,14,18H,12-13,15-16H2,(H,27,29).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 3938639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).