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

C25H26N2O5S — CID 4298656

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c3ccccc3n2)c(C)c1
InChIInChI=1S/C25H26N2O5S/c1-16-8-9-19(17(2)12-16)23-13-21(20-6-4-5-7-22(20)26-23)25(29)32-14-24(28)27(3)18-10-11-33(30,31)15-18/h4-9,12-13,18H,10-11,14-15H2,1-3H3
InChIKeyURAPAPOYHLDAAU-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.32
Rot. Bonds5

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate (PubChem CID 4298656) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
PubChem CID4298656
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c3ccccc3n2)c(C)c1
InChIInChI=1S/C25H26N2O5S/c1-16-8-9-19(17(2)12-16)23-13-21(20-6-4-5-7-22(20)26-23)25(29)32-14-24(28)27(3)18-10-11-33(30,31)15-18/h4-9,12-13,18H,10-11,14-15H2,1-3H3
InChIKeyURAPAPOYHLDAAU-UHFFFAOYSA-N
XLogP3.32
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate (CID 4298656) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c3ccccc3n2)c(C)c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate?
The InChIKey is URAPAPOYHLDAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-16-8-9-19(17(2)12-16)23-13-21(20-6-4-5-7-22(20)26-23)25(29)32-14-24(28)27(3)18-10-11-33(30,31)15-18/h4-9,12-13,18H,10-11,14-15H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 4298656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).