N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

C26H31ClN4OS — CID 71466678

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (PubChem CID 71466678) has the molecular formula C26H31ClN4OS and a molecular weight of 483.08 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

• Compound Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
• PubChem CID: 71466678
• Molecular Formula: C26H31ClN4OS
• Molecular Weight: 483.08 g/mol
• Exact Mass: 482.19
• IUPAC Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
• SMILES: CN1CCC[C@H]1c1cccnc1.O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1
• InChI: InChI=1S/C16H17ClN2OS.C10H14N2/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h1-3,8,10,13H,4-7,9H2,(H,18,20);2,4,6,8,10H,3,5,7H2,1H3/t13-;10-/m00/s1
• InChIKey: HQCUEUPRSOAAIF-RFSNLKLESA-N
• XLogP: 5.23
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.08
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?

The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine (CID 71466678) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine.

What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?

The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is CN1CCC[C@H]1c1cccnc1.O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1.

What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?

The InChIKey is HQCUEUPRSOAAIF-RFSNLKLESA-N. The full InChI is InChI=1S/C16H17ClN2OS.C10H14N2/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h1-3,8,10,13H,4-7,9H2,(H,18,20);2,4,6,8,10H,3,5,7H2,1H3/t13-;10-/m00/s1.

What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine?

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine has a molecular weight of 483.08 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 71466678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).