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

C20H18N2O5S2 — CID 5146020

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H18N2O5S2/c23-19(21-13-7-9-29(25,26)12-13)11-27-20(24)15-10-17(18-6-3-8-28-18)22-16-5-2-1-4-14(15)16/h1-6,8,10,13H,7,9,11-12H2,(H,21,23)
InChIKeyAYJRHSNNQGXGQX-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.42
Rot. Bonds5

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 5146020) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID5146020
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H18N2O5S2/c23-19(21-13-7-9-29(25,26)12-13)11-27-20(24)15-10-17(18-6-3-8-28-18)22-16-5-2-1-4-14(15)16/h1-6,8,10,13H,7,9,11-12H2,(H,21,23)
InChIKeyAYJRHSNNQGXGQX-UHFFFAOYSA-N
XLogP2.42
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate with MolForge

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Related Compounds

Phenyl-[(2-thiophen-2-yl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10179239
[(2-Phenyl-quinoline-4-carbonyl)-amino]-thiophen-2-yl-acetic acid methyl ester
CID 10716102
Phenyl-[(2-thiophen-3-yl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10763631
2-Oxo-2-(2-thienyl)ethyl 2-methyl-4-quinolinecarboxylate
CID 795666
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate
CID 2080193
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2091344
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2103010
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2122837
[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-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 3911617
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 3920434

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 5146020) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is AYJRHSNNQGXGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c23-19(21-13-7-9-29(25,26)12-13)11-27-20(24)15-10-17(18-6-3-8-28-18)22-16-5-2-1-4-14(15)16/h1-6,8,10,13H,7,9,11-12H2,(H,21,23).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 5146020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).