N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide

C16H17ClN2OS — CID 4012468

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H17ClN2OS/c17-14-11-3-1-2-4-13(11)21-15(14)16(20)18-12-9-19-7-5-10(12)6-8-19/h1-4,10,12H,5-9H2,(H,18,20)
InChIKeyCHISKHJMIGCYOF-UHFFFAOYSA-N
MW320.84 g/mol
LogP3.38
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 4012468) has the molecular formula C16H17ClN2OS and a molecular weight of 320.84 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID4012468
Molecular FormulaC16H17ClN2OS
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H17ClN2OS/c17-14-11-3-1-2-4-13(11)21-15(14)16(20)18-12-9-19-7-5-10(12)6-8-19/h1-4,10,12H,5-9H2,(H,18,20)
InChIKeyCHISKHJMIGCYOF-UHFFFAOYSA-N
XLogP3.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 91948603
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 889632
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
CID 3996470
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide
CID 923362
3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide
CID 111661150
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(11C)carboxamide
CID 10041150
3-chloro-N-cyclopentyloxy-1-benzothiophene-2-carboxamide
CID 83201945
1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
CID 2837015
3-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-benzothiophene-2-carboxamide
CID 1250772

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide (CID 4012468) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide is O=C(NC1CN2CCC1CC2)c1sc2ccccc2c1Cl.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is CHISKHJMIGCYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c17-14-11-3-1-2-4-13(11)21-15(14)16(20)18-12-9-19-7-5-10(12)6-8-19/h1-4,10,12H,5-9H2,(H,18,20).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 320.84 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4012468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).