1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride

C25H26ClNO3S — CID 68681039

IUPAC1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3cc4ccccc4s3)ccc21.Cl
InChIInChI=1S/C25H25NO3S.ClH/c1-16-19(12-26-13-20(14-26)25(27)28)7-6-17-10-21(8-9-23(16)17)29-15-22-11-18-4-2-3-5-24(18)30-22;/h2-5,8-11,20H,6-7,12-15H2,1H3,(H,27,28);1H
InChIKeyUPYBRZKMGXPYAF-UHFFFAOYSA-N
MW456.01 g/mol
LogP5.64
Rot. Bonds6

About 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride

1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (PubChem CID 68681039) has the molecular formula C25H26ClNO3S and a molecular weight of 456.01 g/mol. Its IUPAC name is 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
PubChem CID68681039
Molecular FormulaC25H26ClNO3S
Molecular Weight456.01 g/mol
Exact Mass455.13
IUPAC Name1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3cc4ccccc4s3)ccc21.Cl
InChIInChI=1S/C25H25NO3S.ClH/c1-16-19(12-26-13-20(14-26)25(27)28)7-6-17-10-21(8-9-23(16)17)29-15-22-11-18-4-2-3-5-24(18)30-22;/h2-5,8-11,20H,6-7,12-15H2,1H3,(H,27,28);1H
InChIKeyUPYBRZKMGXPYAF-UHFFFAOYSA-N
XLogP5.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (CID 68681039) is 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3cc4ccccc4s3)ccc21.Cl.
What is the InChIKey of 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The InChIKey is UPYBRZKMGXPYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S.ClH/c1-16-19(12-26-13-20(14-26)25(27)28)7-6-17-10-21(8-9-23(16)17)29-15-22-11-18-4-2-3-5-24(18)30-22;/h2-5,8-11,20H,6-7,12-15H2,1H3,(H,27,28);1H.
What are the key properties of 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride has a molecular weight of 456.01 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 68681039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).