methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate

C21H19ClN2O3S — CID 2412068

IUPACmethyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1
InChIInChI=1S/C21H19ClN2O3S/c1-27-21(26)13-8-10-24(11-9-13)20(25)15-12-17(18-6-7-19(22)28-18)23-16-5-3-2-4-14(15)16/h2-7,12-13H,8-11H2,1H3
InChIKeyOJEQIIUFHJPEOL-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.64
Rot. Bonds3

About methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate

methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate (PubChem CID 2412068) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate
PubChem CID2412068
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Namemethyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1
InChIInChI=1S/C21H19ClN2O3S/c1-27-21(26)13-8-10-24(11-9-13)20(25)15-12-17(18-6-7-19(22)28-18)23-16-5-3-2-4-14(15)16/h2-7,12-13H,8-11H2,1H3
InChIKeyOJEQIIUFHJPEOL-UHFFFAOYSA-N
XLogP4.64
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutyl)-2-thien-2-ylquinoline-4-carboxamide
CID 4227699
4-chloro-N-(2-cyanoethyl)-N-methylthieno[3,2-c]quinoline-2-carboxamide
CID 24761404
2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CID 155536571
2-(5-Chloro-2-thienyl)-4-[(4-ethyl-1-piperazinyl)carbonyl]quinoline
CID 1223084
[2-(5-Methyl-2-thiophenyl)-4-quinolinyl]-(1-pyrrolidinyl)methanone
CID 898403
2-(5-chloro-2-thienyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-quinolinecarboxamide
CID 1009400
2-(5-chlorothiophen-2-yl)-N-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 1222490
4-{[4-(Methylsulfonyl)-1-piperazinyl]carbonyl}-2-(2-thienyl)quinoline
CID 1261934
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2091344
2-(5-chlorothiophen-2-yl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 3457981
N-butyl-4-chloro-N-methylthieno[3,2-c]quinoline-2-carboxamide
CID 6622432
N-{2-[Butyl(methyl)amino]ethyl}-2-(5-chlorothiophen-2-YL)quinoline-4-carboxamide
CID 15987882

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate (CID 2412068) is methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1.
What is the InChIKey of methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is OJEQIIUFHJPEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-27-21(26)13-8-10-24(11-9-13)20(25)15-12-17(18-6-7-19(22)28-18)23-16-5-3-2-4-14(15)16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate?
methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 414.91 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 2412068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).