2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline

C24H19ClN4O2S — CID 155522228

IUPAC2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline
SMILESCOc1ccc(-n2cc(COC(c3cccs3)c3cc4ccccc4nc3Cl)nn2)cc1
InChIInChI=1S/C24H19ClN4O2S/c1-30-19-10-8-18(9-11-19)29-14-17(27-28-29)15-31-23(22-7-4-12-32-22)20-13-16-5-2-3-6-21(16)26-24(20)25/h2-14,23H,15H2,1H3
InChIKeyIJKWODWLODHJQA-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.85
Rot. Bonds7

About 2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline

2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline (PubChem CID 155522228) has the molecular formula C24H19ClN4O2S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline
PubChem CID155522228
Molecular FormulaC24H19ClN4O2S
Molecular Weight462.96 g/mol
Exact Mass462.09
IUPAC Name2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline
SMILESCOc1ccc(-n2cc(COC(c3cccs3)c3cc4ccccc4nc3Cl)nn2)cc1
InChIInChI=1S/C24H19ClN4O2S/c1-30-19-10-8-18(9-11-19)29-14-17(27-28-29)15-31-23(22-7-4-12-32-22)20-13-16-5-2-3-6-21(16)26-24(20)25/h2-14,23H,15H2,1H3
InChIKeyIJKWODWLODHJQA-UHFFFAOYSA-N
XLogP5.85
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline?
The IUPAC name of 2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline (CID 155522228) is 2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline.
What is the SMILES notation for 2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline?
The canonical SMILES for 2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline is COc1ccc(-n2cc(COC(c3cccs3)c3cc4ccccc4nc3Cl)nn2)cc1.
What is the InChIKey of 2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline?
The InChIKey is IJKWODWLODHJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2S/c1-30-19-10-8-18(9-11-19)29-14-17(27-28-29)15-31-23(22-7-4-12-32-22)20-13-16-5-2-3-6-21(16)26-24(20)25/h2-14,23H,15H2,1H3.
What are the key properties of 2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline?
2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline has a molecular weight of 462.96 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy-thiophen-2-ylmethyl]quinoline is sourced from PubChem (CID 155522228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).