N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride

C23H23ClN2O2S — CID 86606708

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=Cc1ccc(-c2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)sc3c2)cc1
InChIInChI=1S/C23H22N2O2S.ClH/c26-14-15-1-3-16(4-2-15)18-5-6-19-12-22(28-21(19)11-18)23(27)24-20-13-25-9-7-17(20)8-10-25;/h1-6,11-12,14,17,20H,7-10,13H2,(H,24,27);1H/t20-;/m0./s1
InChIKeyMQXVJFYRXWZXAI-BDQAORGHSA-N
MW426.97 g/mol
LogP4.63
Rot. Bonds4

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 86606708) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID86606708
Molecular FormulaC23H23ClN2O2S
Molecular Weight426.97 g/mol
Exact Mass426.12
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=Cc1ccc(-c2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)sc3c2)cc1
InChIInChI=1S/C23H22N2O2S.ClH/c26-14-15-1-3-16(4-2-15)18-5-6-19-12-22(28-21(19)11-18)23(27)24-20-13-25-9-7-17(20)8-10-25;/h1-6,11-12,14,17,20H,7-10,13H2,(H,24,27);1H/t20-;/m0./s1
InChIKeyMQXVJFYRXWZXAI-BDQAORGHSA-N
XLogP4.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 77498341
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
CID 67042242
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
CID 77215047
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-phenyl-1,2-benzothiazole-3-carboxamide;formic acid
CID 157486083
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide
CID 10253109
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-5-methylthiophene-2-carboxamide
CID 18181690
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 67314904
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(11C)carboxamide
CID 10041150
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[6-(4-morpholin-4-ylphenyl)-1-benzothiophen-2-yl]ethanone
CID 58485497
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methoxy-5-phenylthiophene-2-carboxamide
CID 18180378
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride (CID 86606708) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride is Cl.O=Cc1ccc(-c2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)sc3c2)cc1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is MQXVJFYRXWZXAI-BDQAORGHSA-N. The full InChI is InChI=1S/C23H22N2O2S.ClH/c26-14-15-1-3-16(4-2-15)18-5-6-19-12-22(28-21(19)11-18)23(27)24-20-13-25-9-7-17(20)8-10-25;/h1-6,11-12,14,17,20H,7-10,13H2,(H,24,27);1H/t20-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 426.97 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 86606708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).