[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

C26H27FN2O5S — CID 16527493

IUPAC[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESCCC(C)N(C(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H27FN2O5S/c1-3-17(2)29(20-12-13-35(32,33)16-20)25(30)15-34-26(31)22-14-24(18-8-10-19(27)11-9-18)28-23-7-5-4-6-21(22)23/h4-11,14,17,20H,3,12-13,15-16H2,1-2H3
InChIKeyLOVDLZDRKVSRMP-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.01
Rot. Bonds7

About [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (PubChem CID 16527493) has the molecular formula C26H27FN2O5S and a molecular weight of 498.58 g/mol. Its IUPAC name is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
PubChem CID16527493
Molecular FormulaC26H27FN2O5S
Molecular Weight498.58 g/mol
Exact Mass498.16
IUPAC Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESCCC(C)N(C(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H27FN2O5S/c1-3-17(2)29(20-12-13-35(32,33)16-20)25(30)15-34-26(31)22-14-24(18-8-10-19(27)11-9-18)28-23-7-5-4-6-21(22)23/h4-11,14,17,20H,3,12-13,15-16H2,1-2H3
InChIKeyLOVDLZDRKVSRMP-UHFFFAOYSA-N
XLogP4.01
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7485929
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 16524556
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956527
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870777
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726102
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290819
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 6-bromo-2-phenylquinoline-4-carboxylate
CID 4038913
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523166
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780535
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677017
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate
CID 4830944
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487554

Frequently Asked Questions

What is the IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (CID 16527493) is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is CCC(C)N(C(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The InChIKey is LOVDLZDRKVSRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5S/c1-3-17(2)29(20-12-13-35(32,33)16-20)25(30)15-34-26(31)22-14-24(18-8-10-19(27)11-9-18)28-23-7-5-4-6-21(22)23/h4-11,14,17,20H,3,12-13,15-16H2,1-2H3.
What are the key properties of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 16527493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).