methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C23H26N2O3S — CID 24747291

About methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747291) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
• PubChem CID: 24747291
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
• SMILES: COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1
• InChI: InChI=1S/C23H26N2O3S/c1-28-22(26)21-17(20-13-15-7-3-4-8-19(15)29-20)14-16-9-10-18(21)25(16)23(27)24-11-5-2-6-12-24/h3-4,7-8,13,16,18H,2,5-6,9-12,14H2,1H3/t16-,18+/m0/s1
• InChIKey: WCQDBVILBRHLKG-FUHWJXTLSA-N
• XLogP: 4.67
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747291) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

What is the SMILES notation for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1.

What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The InChIKey is WCQDBVILBRHLKG-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-28-22(26)21-17(20-13-15-7-3-4-8-19(15)29-20)14-16-9-10-18(21)25(16)23(27)24-11-5-2-6-12-24/h3-4,7-8,13,16,18H,2,5-6,9-12,14H2,1H3/t16-,18+/m0/s1.

What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).