2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid

C15H17NO3S — CID 102659440

IUPAC2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(Cc2csc3ccccc23)C1
InChIInChI=1S/C15H17NO3S/c1-15(19-7-14(17)18)9-16(10-15)6-11-8-20-13-5-3-2-4-12(11)13/h2-5,8H,6-7,9-10H2,1H3,(H,17,18)
InChIKeyYXAXOVZLXKGEGE-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.58
Rot. Bonds5

About 2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659440) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659440
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(Cc2csc3ccccc23)C1
InChIInChI=1S/C15H17NO3S/c1-15(19-7-14(17)18)9-16(10-15)6-11-8-20-13-5-3-2-4-12(11)13/h2-5,8H,6-7,9-10H2,1H3,(H,17,18)
InChIKeyYXAXOVZLXKGEGE-UHFFFAOYSA-N
XLogP2.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659782
2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659248
1-(1-benzothiophen-3-ylmethyl)-4-bromo-3,3-dimethylpiperidine
CID 112747313
2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
CID 63738099
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 17434577
(3aR,6aR)-2-(1-benzothiophen-3-ylmethyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72908181
1-[1-(1-benzothiophen-3-ylmethyl)-3-methylpyrrolidin-3-yl]-N-methylmethanamine
CID 106318658
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
1-(1-benzothiophen-3-ylmethyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64869945
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 167808047

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102659440) is 2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(Cc2csc3ccccc23)C1.
What is the InChIKey of 2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is YXAXOVZLXKGEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-15(19-7-14(17)18)9-16(10-15)6-11-8-20-13-5-3-2-4-12(11)13/h2-5,8H,6-7,9-10H2,1H3,(H,17,18).
What are the key properties of 2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 291.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).