6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline

C29H21N3OS — CID 23156583

IUPAC6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline
SMILESCc1cc(Oc2ccnc3ccc(-c4csc5ccccc45)cc23)c(-c2ccccn2)nc1C
InChIInChI=1S/C29H21N3OS/c1-18-15-27(29(32-19(18)2)25-8-5-6-13-30-25)33-26-12-14-31-24-11-10-20(16-22(24)26)23-17-34-28-9-4-3-7-21(23)28/h3-17H,1-2H3
InChIKeyFCFDZCFICWFSPZ-UHFFFAOYSA-N
MW459.57 g/mol
LogP7.98
Rot. Bonds4

About 6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline

6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline (PubChem CID 23156583) has the molecular formula C29H21N3OS and a molecular weight of 459.57 g/mol. Its IUPAC name is 6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline.

Molecular Properties

Compound Name6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline
PubChem CID23156583
Molecular FormulaC29H21N3OS
Molecular Weight459.57 g/mol
Exact Mass459.14
IUPAC Name6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline
SMILESCc1cc(Oc2ccnc3ccc(-c4csc5ccccc45)cc23)c(-c2ccccn2)nc1C
InChIInChI=1S/C29H21N3OS/c1-18-15-27(29(32-19(18)2)25-8-5-6-13-30-25)33-26-12-14-31-24-11-10-20(16-22(24)26)23-17-34-28-9-4-3-7-21(23)28/h3-17H,1-2H3
InChIKeyFCFDZCFICWFSPZ-UHFFFAOYSA-N
XLogP7.98
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline?
The IUPAC name of 6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline (CID 23156583) is 6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline.
What is the SMILES notation for 6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline?
The canonical SMILES for 6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline is Cc1cc(Oc2ccnc3ccc(-c4csc5ccccc45)cc23)c(-c2ccccn2)nc1C.
What is the InChIKey of 6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline?
The InChIKey is FCFDZCFICWFSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3OS/c1-18-15-27(29(32-19(18)2)25-8-5-6-13-30-25)33-26-12-14-31-24-11-10-20(16-22(24)26)23-17-34-28-9-4-3-7-21(23)28/h3-17H,1-2H3.
What are the key properties of 6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline?
6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline has a molecular weight of 459.57 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-3-yl)-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]quinoline is sourced from PubChem (CID 23156583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).