3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile

C18H17N3OS — CID 121154246

IUPAC3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC(N3CCc4sccc4C3)C2)c1
InChIInChI=1S/C18H17N3OS/c19-9-13-2-1-3-14(8-13)18(22)21-11-16(12-21)20-6-4-17-15(10-20)5-7-23-17/h1-3,5,7-8,16H,4,6,10-12H2
InChIKeyKQJVHXWOAIUVTO-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.50
Rot. Bonds2

About 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile

3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile (PubChem CID 121154246) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile
PubChem CID121154246
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CC(N3CCc4sccc4C3)C2)c1
InChIInChI=1S/C18H17N3OS/c19-9-13-2-1-3-14(8-13)18(22)21-11-16(12-21)20-6-4-17-15(10-20)5-7-23-17/h1-3,5,7-8,16H,4,6,10-12H2
InChIKeyKQJVHXWOAIUVTO-UHFFFAOYSA-N
XLogP2.50
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]methanone
CID 121154441
[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 121154289
[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 121154415
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
[4-(3,4-dichlorophenyl)phenyl]-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]methanone
CID 121154324
3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
CID 131701888
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
CID 121153318
1-benzothiophen-2-yl-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]methanone
CID 121154488
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one
CID 121154228
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzonitrile
CID 8949305
N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]benzamide
CID 121154435

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile (CID 121154246) is 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CC(N3CCc4sccc4C3)C2)c1.
What is the InChIKey of 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile?
The InChIKey is KQJVHXWOAIUVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c19-9-13-2-1-3-14(8-13)18(22)21-11-16(12-21)20-6-4-17-15(10-20)5-7-23-17/h1-3,5,7-8,16H,4,6,10-12H2.
What are the key properties of 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile?
3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile has a molecular weight of 323.42 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 121154246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).