5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride

C43H56ClN3O3S2 — CID 158397556

About 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride

5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride (PubChem CID 158397556) has the molecular formula C43H56ClN3O3S2 and a molecular weight of 762.53 g/mol. Its IUPAC name is 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride.

Molecular Properties

• Compound Name: 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
• PubChem CID: 158397556
• Molecular Formula: C43H56ClN3O3S2
• Molecular Weight: 762.53 g/mol
• Exact Mass: 761.35
• IUPAC Name: 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
• SMILES: CC1(C)[C@H](CC(=O)c2cc3cc(C4CC4)ccc3s2)C2CCN1CC2.CC1(C)[C@H](N)C2CCN1CC2.Cl.O=C(O)c1cc2cc(C3CC3)ccc2s1
• InChI: InChI=1S/C22H27NOS.C12H10O2S.C9H18N2.ClH/c1-22(2)18(15-7-9-23(22)10-8-15)13-19(24)21-12-17-11-16(14-3-4-14)5-6-20(17)25-21;13-12(14)11-6-9-5-8(7-1-2-7)3-4-10(9)15-11;1-9(2)8(10)7-3-5-11(9)6-4-7;/h5-6,11-12,14-15,18H,3-4,7-10,13H2,1-2H3;3-7H,1-2H2,(H,13,14);7-8H,3-6,10H2,1-2H3;1H/t18-;;8-;/m1.1./s1
• InChIKey: MDOSHIGWPLQZSK-KRKODBHGSA-N
• XLogP: 10.19
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.53
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?

The IUPAC name of 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride (CID 158397556) is 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride.

What is the SMILES notation for 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?

The canonical SMILES for 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride is CC1(C)[C@H](CC(=O)c2cc3cc(C4CC4)ccc3s2)C2CCN1CC2.CC1(C)[C@H](N)C2CCN1CC2.Cl.O=C(O)c1cc2cc(C3CC3)ccc2s1.

What is the InChIKey of 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?

The InChIKey is MDOSHIGWPLQZSK-KRKODBHGSA-N. The full InChI is InChI=1S/C22H27NOS.C12H10O2S.C9H18N2.ClH/c1-22(2)18(15-7-9-23(22)10-8-15)13-19(24)21-12-17-11-16(14-3-4-14)5-6-20(17)25-21;13-12(14)11-6-9-5-8(7-1-2-7)3-4-10(9)15-11;1-9(2)8(10)7-3-5-11(9)6-4-7;/h5-6,11-12,14-15,18H,3-4,7-10,13H2,1-2H3;3-7H,1-2H2,(H,13,14);7-8H,3-6,10H2,1-2H3;1H/t18-;;8-;/m1.1./s1.

What are the key properties of 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?

5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride has a molecular weight of 762.53 g/mol, XLogP of 10.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-1-benzothiophene-2-carboxylic acid;1-(5-cyclopropyl-1-benzothiophen-2-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride is sourced from PubChem (CID 158397556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).