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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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).