[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate

C24H23ClN2O5S — CID 3996045

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H23ClN2O5S/c1-15-22(24(29)32-13-21(28)27(2)18-10-11-33(30,31)14-18)19-8-3-4-9-20(19)26-23(15)16-6-5-7-17(25)12-16/h3-9,12,18H,10-11,13-14H2,1-2H3
InChIKeyWNJYVPDUXMZDLA-UHFFFAOYSA-N
MW486.98 g/mol
LogP3.67
Rot. Bonds5

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (PubChem CID 3996045) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
PubChem CID3996045
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H23ClN2O5S/c1-15-22(24(29)32-13-21(28)27(2)18-10-11-33(30,31)14-18)19-8-3-4-9-20(19)26-23(15)16-6-5-7-17(25)12-16/h3-9,12,18H,10-11,13-14H2,1-2H3
InChIKeyWNJYVPDUXMZDLA-UHFFFAOYSA-N
XLogP3.67
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.67
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-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (CID 3996045) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The InChIKey is WNJYVPDUXMZDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-15-22(24(29)32-13-21(28)27(2)18-10-11-33(30,31)14-18)19-8-3-4-9-20(19)26-23(15)16-6-5-7-17(25)12-16/h3-9,12,18H,10-11,13-14H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 3.67, 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-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 3996045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).