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

C25H26ClNO3S — CID 68681039

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 Name: 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
• PubChem CID: 68681039
• Molecular Formula: C25H26ClNO3S
• Molecular Weight: 456.01 g/mol
• Exact Mass: 455.13
• IUPAC Name: 1-[[6-(1-benzothiophen-2-ylmethoxy)-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
• SMILES: CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3cc4ccccc4s3)ccc21.Cl
• InChI: 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
• InChIKey: UPYBRZKMGXPYAF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.01
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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).