3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline

C23H22N2S — CID 67869859

IUPAC3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline
SMILESC(#Cc1cnc2ccccc2c1)CCCC1CC(c2cccs2)=CCN1
InChIInChI=1S/C23H22N2S/c1(2-7-18-15-19-8-4-5-10-22(19)25-17-18)3-9-21-16-20(12-13-24-21)23-11-6-14-26-23/h4-6,8,10-12,14-15,17,21,24H,1,3,9,13,16H2
InChIKeyLLBSFYODNCTCMW-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.26
Rot. Bonds4

About 3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline

3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline (PubChem CID 67869859) has the molecular formula C23H22N2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline.

Molecular Properties

Compound Name3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline
PubChem CID67869859
Molecular FormulaC23H22N2S
Molecular Weight358.51 g/mol
Exact Mass358.15
IUPAC Name3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline
SMILESC(#Cc1cnc2ccccc2c1)CCCC1CC(c2cccs2)=CCN1
InChIInChI=1S/C23H22N2S/c1(2-7-18-15-19-8-4-5-10-22(19)25-17-18)3-9-21-16-20(12-13-24-21)23-11-6-14-26-23/h4-6,8,10-12,14-15,17,21,24H,1,3,9,13,16H2
InChIKeyLLBSFYODNCTCMW-UHFFFAOYSA-N
XLogP5.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline?
The IUPAC name of 3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline (CID 67869859) is 3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline.
What is the SMILES notation for 3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline?
The canonical SMILES for 3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline is C(#Cc1cnc2ccccc2c1)CCCC1CC(c2cccs2)=CCN1.
What is the InChIKey of 3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline?
The InChIKey is LLBSFYODNCTCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2S/c1(2-7-18-15-19-8-4-5-10-22(19)25-17-18)3-9-21-16-20(12-13-24-21)23-11-6-14-26-23/h4-6,8,10-12,14-15,17,21,24H,1,3,9,13,16H2.
What are the key properties of 3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline?
3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline has a molecular weight of 358.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)pent-1-ynyl]quinoline is sourced from PubChem (CID 67869859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).