carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride

C39H46Cl3N3O3S2 — CID 158981112

About carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride

carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride (PubChem CID 158981112) has the molecular formula C39H46Cl3N3O3S2 and a molecular weight of 775.31 g/mol. Its IUPAC name is carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride.

Molecular Properties

• Compound Name: carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
• PubChem CID: 158981112
• Molecular Formula: C39H46Cl3N3O3S2
• Molecular Weight: 775.31 g/mol
• Exact Mass: 773.20
• IUPAC Name: carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
• SMILES: Cc1c(Cl)ccc2cc(C(=O)C[C@@H]3C4CCN(CC4)C34CC4)sc12.Cc1c(Cl)ccc2ccsc12.Cl.N[C@@H]1C2CCN(CC2)C12CC2.O=C=O
• InChI: InChI=1S/C20H22ClNOS.C9H7ClS.C9H16N2.CO2.ClH/c1-12-16(21)3-2-14-10-18(24-19(12)14)17(23)11-15-13-4-8-22(9-5-13)20(15)6-7-20;1-6-8(10)3-2-7-4-5-11-9(6)7;10-8-7-1-5-11(6-2-7)9(8)3-4-9;2-1-3;/h2-3,10,13,15H,4-9,11H2,1H3;2-5H,1H3;7-8H,1-6,10H2;;1H/t15-;;8-;;/m1.1../s1
• InChIKey: IDDBQEVUYUSPFE-YWMKTIQWSA-N
• XLogP: 9.58
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.31
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride?

The IUPAC name of carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride (CID 158981112) is carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride.

What is the SMILES notation for carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride?

The canonical SMILES for carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride is Cc1c(Cl)ccc2cc(C(=O)C[C@@H]3C4CCN(CC4)C34CC4)sc12.Cc1c(Cl)ccc2ccsc12.Cl.N[C@@H]1C2CCN(CC2)C12CC2.O=C=O.

What is the InChIKey of carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride?

The InChIKey is IDDBQEVUYUSPFE-YWMKTIQWSA-N. The full InChI is InChI=1S/C20H22ClNOS.C9H7ClS.C9H16N2.CO2.ClH/c1-12-16(21)3-2-14-10-18(24-19(12)14)17(23)11-15-13-4-8-22(9-5-13)20(15)6-7-20;1-6-8(10)3-2-7-4-5-11-9(6)7;10-8-7-1-5-11(6-2-7)9(8)3-4-9;2-1-3;/h2-3,10,13,15H,4-9,11H2,1H3;2-5H,1H3;7-8H,1-6,10H2;;1H/t15-;;8-;;/m1.1../s1.

What are the key properties of carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride?

carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride has a molecular weight of 775.31 g/mol, XLogP of 9.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride is sourced from PubChem (CID 158981112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).