ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate

C25H24N2O2S — CID 156558103

IUPACethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3cc(-c4cc5ccccc5s4)ccc3n2)CC1
InChIInChI=1S/C25H24N2O2S/c1-2-29-25(28)17-11-13-27(14-12-17)24-10-8-18-15-20(7-9-21(18)26-24)23-16-19-5-3-4-6-22(19)30-23/h3-10,15-17H,2,11-14H2,1H3
InChIKeyCSYKDFAIKIIKEI-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.90
Rot. Bonds4

About ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate (PubChem CID 156558103) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate
PubChem CID156558103
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Nameethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3cc(-c4cc5ccccc5s4)ccc3n2)CC1
InChIInChI=1S/C25H24N2O2S/c1-2-29-25(28)17-11-13-27(14-12-17)24-10-8-18-15-20(7-9-21(18)26-24)23-16-19-5-3-4-6-22(19)30-23/h3-10,15-17H,2,11-14H2,1H3
InChIKeyCSYKDFAIKIIKEI-UHFFFAOYSA-N
XLogP5.90
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid
CID 174215132
ethyl 1-(6-pyridin-4-ylquinolin-2-yl)piperidine-4-carboxylate;hydrochloride
CID 156801017
ethyl 1-[6-[3-(trifluoromethyl)phenyl]quinolin-2-yl]piperidine-4-carboxylate
CID 156537969
ethyl 1-(6-methoxyquinolin-2-yl)piperidine-4-carboxylate
CID 141431671
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
ethyl 2-[(1-quinolin-2-ylpiperidine-4-carbonyl)amino]acetate
CID 122142945
6-amino-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 50806111
6-(1-benzothiophen-2-yl)-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 125165810
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
ethyl 1-[6-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 122281740
ethyl 1-(6-methoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
CID 2852074
ethyl 1-(4-amino-2-pyridinyl)piperidine-4-carboxylate
CID 68568819

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate (CID 156558103) is ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc3cc(-c4cc5ccccc5s4)ccc3n2)CC1.
What is the InChIKey of ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate?
The InChIKey is CSYKDFAIKIIKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-2-29-25(28)17-11-13-27(14-12-17)24-10-8-18-15-20(7-9-21(18)26-24)23-16-19-5-3-4-6-22(19)30-23/h3-10,15-17H,2,11-14H2,1H3.
What are the key properties of ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate?
ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 156558103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).