6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol

C₄₁H₃₃Br₂ClN₈O₄S — CID 158870130

About 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol

6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol (PubChem CID 158870130) has the molecular formula C₄₁H₃₃Br₂ClN₈O₄S and a molecular weight of 929.09 g/mol. Its IUPAC name is 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol.

Molecular Properties

• Compound Name: 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol
• PubChem CID: 158870130
• Molecular Formula: C₄₁H₃₃Br₂ClN₈O₄S
• Molecular Weight: 929.09 g/mol
• Exact Mass: 926.04
• IUPAC Name: 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol
• SMILES: Clc1ccnc2ccc(Br)cc12.Cn1cc(-c2ccc3nnc(Sc4ccc5nccc(OCCO)c5c4)n3c2)cn1.OCCOc1ccnc2ccc(Br)cc12
• InChI: InChI=1S/C21H18N6O2S.C11H10BrNO2.C9H5BrClN/c1-26-12-15(11-23-26)14-2-5-20-24-25-21(27(20)13-14)30-16-3-4-18-17(10-16)19(6-7-22-18)29-9-8-28;12-8-1-2-10-9(7-8)11(3-4-13-10)15-6-5-14;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h2-7,10-13,28H,8-9H2,1H3;1-4,7,14H,5-6H2;1-5H
• InChIKey: JBSWCEBPNFWCDO-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 145.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.09
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?

The IUPAC name of 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol (CID 158870130) is 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol.

What is the SMILES notation for 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?

The canonical SMILES for 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol is Clc1ccnc2ccc(Br)cc12.Cn1cc(-c2ccc3nnc(Sc4ccc5nccc(OCCO)c5c4)n3c2)cn1.OCCOc1ccnc2ccc(Br)cc12.

What is the InChIKey of 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?

The InChIKey is JBSWCEBPNFWCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S.C11H10BrNO2.C9H5BrClN/c1-26-12-15(11-23-26)14-2-5-20-24-25-21(27(20)13-14)30-16-3-4-18-17(10-16)19(6-7-22-18)29-9-8-28;12-8-1-2-10-9(7-8)11(3-4-13-10)15-6-5-14;10-6-1-2-9-7(5-6)8(11)3-4-12-9/h2-7,10-13,28H,8-9H2,1H3;1-4,7,14H,5-6H2;1-5H.

What are the key properties of 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol?

6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol has a molecular weight of 929.09 g/mol, XLogP of 9.22, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloroquinoline;2-(6-bromoquinolin-4-yl)oxyethanol;2-[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-4-yl]oxyethanol is sourced from PubChem (CID 158870130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158870130 — identifiers, structure, computed properties (public domain)

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