[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

C21H19ClN2O5S2 — CID 3911617

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESCN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H19ClN2O5S2/c1-24(13-8-9-31(27,28)12-13)20(25)11-29-21(26)15-10-17(18-6-7-19(22)30-18)23-16-5-3-2-4-14(15)16/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyFAYDGMCEIJFWKP-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.42
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (PubChem CID 3911617) has the molecular formula C21H19ClN2O5S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
PubChem CID3911617
Molecular FormulaC21H19ClN2O5S2
Molecular Weight478.98 g/mol
Exact Mass478.04
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESCN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H19ClN2O5S2/c1-24(13-8-9-31(27,28)12-13)20(25)11-29-21(26)15-10-17(18-6-7-19(22)30-18)23-16-5-3-2-4-14(15)16/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyFAYDGMCEIJFWKP-UHFFFAOYSA-N
XLogP3.42
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (CID 3911617) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is CN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The InChIKey is FAYDGMCEIJFWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S2/c1-24(13-8-9-31(27,28)12-13)20(25)11-29-21(26)15-10-17(18-6-7-19(22)30-18)23-16-5-3-2-4-14(15)16/h2-7,10,13H,8-9,11-12H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 478.98 g/mol, XLogP of 3.42, 5 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)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 3911617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).