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

C22H22N2O5S2 — CID 3915676

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N2O5S2/c1-2-24(15-9-11-31(27,28)14-15)21(25)13-29-22(26)17-12-19(20-8-5-10-30-20)23-18-7-4-3-6-16(17)18/h3-8,10,12,15H,2,9,11,13-14H2,1H3
InChIKeyDNLUVDNVYYDIAJ-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.16
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 3915676) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID3915676
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N2O5S2/c1-2-24(15-9-11-31(27,28)14-15)21(25)13-29-22(26)17-12-19(20-8-5-10-30-20)23-18-7-4-3-6-16(17)18/h3-8,10,12,15H,2,9,11,13-14H2,1H3
InChIKeyDNLUVDNVYYDIAJ-UHFFFAOYSA-N
XLogP3.16
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

Methyl 2-thien-2-ylquinoline-4-carboxylate
CID 3577080
Phenyl-[(2-thiophen-2-yl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10179239
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-[(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
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 3938639
[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)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 3915676) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is CCN(C(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is DNLUVDNVYYDIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-2-24(15-9-11-31(27,28)14-15)21(25)13-29-22(26)17-12-19(20-8-5-10-30-20)23-18-7-4-3-6-16(17)18/h3-8,10,12,15H,2,9,11,13-14H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 3915676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).