7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide

C23H25N3OS — CID 10363061

IUPAC7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
SMILESNCc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12
InChIInChI=1S/C23H25N3OS/c24-13-17-4-1-2-6-18(17)19-7-3-5-16-12-21(28-22(16)19)23(27)25-20-14-26-10-8-15(20)9-11-26/h1-7,12,15,20H,8-11,13-14,24H2,(H,25,27)/t20-/m0/s1
InChIKeyOLTFGPBYEWESLF-FQEVSTJZSA-N
MW391.54 g/mol
LogP3.85
Rot. Bonds4

About 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide

7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10363061) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID10363061
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
SMILESNCc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12
InChIInChI=1S/C23H25N3OS/c24-13-17-4-1-2-6-18(17)19-7-3-5-16-12-21(28-22(16)19)23(27)25-20-14-26-10-8-15(20)9-11-26/h1-7,12,15,20H,8-11,13-14,24H2,(H,25,27)/t20-/m0/s1
InChIKeyOLTFGPBYEWESLF-FQEVSTJZSA-N
XLogP3.85
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide (CID 10363061) is 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide is NCc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12.
What is the InChIKey of 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is OLTFGPBYEWESLF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3OS/c24-13-17-4-1-2-6-18(17)19-7-3-5-16-12-21(28-22(16)19)23(27)25-20-14-26-10-8-15(20)9-11-26/h1-7,12,15,20H,8-11,13-14,24H2,(H,25,27)/t20-/m0/s1.
What are the key properties of 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10363061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).