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

C15H16ClNO3S — CID 102659782

IUPAC2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(Cc2sc3ccccc3c2Cl)C1
InChIInChI=1S/C15H16ClNO3S/c1-15(20-7-13(18)19)8-17(9-15)6-12-14(16)10-4-2-3-5-11(10)21-12/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyANRDSNXCRZHUDF-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.23
Rot. Bonds5

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

2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659782) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659782
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Name2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(Cc2sc3ccccc3c2Cl)C1
InChIInChI=1S/C15H16ClNO3S/c1-15(20-7-13(18)19)8-17(9-15)6-12-14(16)10-4-2-3-5-11(10)21-12/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyANRDSNXCRZHUDF-UHFFFAOYSA-N
XLogP3.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659440
2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659248
1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903920
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine
CID 55464036
(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134709169
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870561
N-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]benzamide
CID 33109099
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid
CID 43442660
2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 34713853
4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid
CID 82905466
4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 17401649
2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 34922594

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102659782) is 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(Cc2sc3ccccc3c2Cl)C1.
What is the InChIKey of 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is ANRDSNXCRZHUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c1-15(20-7-13(18)19)8-17(9-15)6-12-14(16)10-4-2-3-5-11(10)21-12/h2-5H,6-9H2,1H3,(H,18,19).
What are the key properties of 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 325.82 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).