[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate

C21H25ClN2O5S — CID 46518872

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cc2cc(Cl)ccc2nc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25ClN2O5S/c1-3-4-8-24(17-7-9-30(27,28)13-17)20(25)12-29-21(26)18-11-15-10-16(22)5-6-19(15)23-14(18)2/h5-6,10-11,17H,3-4,7-9,12-13H2,1-2H3
InChIKeyDCQLCKLZMKTOIS-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.17
Rot. Bonds7

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate (PubChem CID 46518872) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
PubChem CID46518872
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cc2cc(Cl)ccc2nc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25ClN2O5S/c1-3-4-8-24(17-7-9-30(27,28)13-17)20(25)12-29-21(26)18-11-15-10-16(22)5-6-19(15)23-14(18)2/h5-6,10-11,17H,3-4,7-9,12-13H2,1-2H3
InChIKeyDCQLCKLZMKTOIS-UHFFFAOYSA-N
XLogP3.17
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604182
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404773
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 47008508
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55386162
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4818026
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55324995
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 43026800

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate (CID 46518872) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate is CCCCN(C(=O)COC(=O)c1cc2cc(Cl)ccc2nc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The InChIKey is DCQLCKLZMKTOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-3-4-8-24(17-7-9-30(27,28)13-17)20(25)12-29-21(26)18-11-15-10-16(22)5-6-19(15)23-14(18)2/h5-6,10-11,17H,3-4,7-9,12-13H2,1-2H3.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate has a molecular weight of 452.96 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 46518872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).