2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine

C22H26N2O2S — CID 69215935

IUPAC2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine
SMILESCOc1ncccc1[C@H](C)c1c(CCN2CC(OC)C2)sc2ccccc12
InChIInChI=1S/C22H26N2O2S/c1-15(17-8-6-11-23-22(17)26-3)21-18-7-4-5-9-19(18)27-20(21)10-12-24-13-16(14-24)25-2/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-/m0/s1
InChIKeyGWCYDWCSQVQORT-HNNXBMFYSA-N
MW382.53 g/mol
LogP4.33
Rot. Bonds7

About 2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine

2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine (PubChem CID 69215935) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine.

Molecular Properties

Compound Name2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine
PubChem CID69215935
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine
SMILESCOc1ncccc1[C@H](C)c1c(CCN2CC(OC)C2)sc2ccccc12
InChIInChI=1S/C22H26N2O2S/c1-15(17-8-6-11-23-22(17)26-3)21-18-7-4-5-9-19(18)27-20(21)10-12-24-13-16(14-24)25-2/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-/m0/s1
InChIKeyGWCYDWCSQVQORT-HNNXBMFYSA-N
XLogP4.33
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine?
The IUPAC name of 2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine (CID 69215935) is 2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine.
What is the SMILES notation for 2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine?
The canonical SMILES for 2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine is COc1ncccc1[C@H](C)c1c(CCN2CC(OC)C2)sc2ccccc12.
What is the InChIKey of 2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine?
The InChIKey is GWCYDWCSQVQORT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-15(17-8-6-11-23-22(17)26-3)21-18-7-4-5-9-19(18)27-20(21)10-12-24-13-16(14-24)25-2/h4-9,11,15-16H,10,12-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine?
2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine has a molecular weight of 382.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(1S)-1-[2-[2-(3-methoxyazetidin-1-yl)ethyl]-1-benzothiophen-3-yl]ethyl]pyridine is sourced from PubChem (CID 69215935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).