2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride

C26H31ClN2O2S — CID 45262768

About 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride

2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride (PubChem CID 45262768) has the molecular formula C26H31ClN2O2S and a molecular weight of 471.07 g/mol. Its IUPAC name is 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride
• PubChem CID: 45262768
• Molecular Formula: C26H31ClN2O2S
• Molecular Weight: 471.07 g/mol
• Exact Mass: 470.18
• IUPAC Name: 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride
• SMILES: COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1cccc2sccc12.Cl
• InChI: InChI=1S/C26H30N2O2S.ClH/c1-27(25(29)17-18-7-5-10-24-19(18)13-16-31-24)26-21-8-6-9-23(30-2)20(21)11-12-22(26)28-14-3-4-15-28;/h5-10,13,16,22,26H,3-4,11-12,14-15,17H2,1-2H3;1H/t22-,26-;/m0./s1
• InChIKey: PFQDGZKUWBFNBM-QHTHEMFPSA-N
• XLogP: 5.48
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.07
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride?

The IUPAC name of 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride (CID 45262768) is 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride.

What is the SMILES notation for 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride?

The canonical SMILES for 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride is COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1cccc2sccc12.Cl.

What is the InChIKey of 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride?

The InChIKey is PFQDGZKUWBFNBM-QHTHEMFPSA-N. The full InChI is InChI=1S/C26H30N2O2S.ClH/c1-27(25(29)17-18-7-5-10-24-19(18)13-16-31-24)26-21-8-6-9-23(30-2)20(21)11-12-22(26)28-14-3-4-15-28;/h5-10,13,16,22,26H,3-4,11-12,14-15,17H2,1-2H3;1H/t22-,26-;/m0./s1.

What are the key properties of 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride?

2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride has a molecular weight of 471.07 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzothiophen-4-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 45262768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).