N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide

C23H23N3OS — CID 21034463

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)N1C=c2cc(C#Cc3ccccc3)sc2=CC1
InChIInChI=1S/C23H23N3OS/c27-23(24-21-16-25-11-8-18(21)9-12-25)26-13-10-22-19(15-26)14-20(28-22)7-6-17-4-2-1-3-5-17/h1-5,10,14-15,18,21H,8-9,11-13,16H2,(H,24,27)/t21-/m0/s1
InChIKeyRICSUBFGBWAUQH-NRFANRHFSA-N
MW389.52 g/mol
LogP1.79
Rot. Bonds1

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide (PubChem CID 21034463) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
PubChem CID21034463
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)N1C=c2cc(C#Cc3ccccc3)sc2=CC1
InChIInChI=1S/C23H23N3OS/c27-23(24-21-16-25-11-8-18(21)9-12-25)26-13-10-22-19(15-26)14-20(28-22)7-6-17-4-2-1-3-5-17/h1-5,10,14-15,18,21H,8-9,11-13,16H2,(H,24,27)/t21-/m0/s1
InChIKeyRICSUBFGBWAUQH-NRFANRHFSA-N
XLogP1.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
CID 20806911
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-pyrazol-1-ylprop-1-ynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
CID 21034492
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-7aH-furo[3,2-c]pyridine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide (CID 21034463) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide is O=C(N[C@H]1CN2CCC1CC2)N1C=c2cc(C#Cc3ccccc3)sc2=CC1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
The InChIKey is RICSUBFGBWAUQH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3OS/c27-23(24-21-16-25-11-8-18(21)9-12-25)26-13-10-22-19(15-26)14-20(28-22)7-6-17-4-2-1-3-5-17/h1-5,10,14-15,18,21H,8-9,11-13,16H2,(H,24,27)/t21-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide is sourced from PubChem (CID 21034463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).