2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone

C15H21NOS — CID 65319921

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCCC3CCCC32)s1
InChIInChI=1S/C15H21NOS/c1-11-7-8-15(18-11)14(17)10-16-9-3-5-12-4-2-6-13(12)16/h7-8,12-13H,2-6,9-10H2,1H3
InChIKeyGUNSTWZSYHXSBB-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.50
Rot. Bonds3

About 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 65319921) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
PubChem CID65319921
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCCC3CCCC32)s1
InChIInChI=1S/C15H21NOS/c1-11-7-8-15(18-11)14(17)10-16-9-3-5-12-4-2-6-13(12)16/h7-8,12-13H,2-6,9-10H2,1H3
InChIKeyGUNSTWZSYHXSBB-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone (CID 65319921) is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone is Cc1ccc(C(=O)CN2CCCC3CCCC32)s1.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is GUNSTWZSYHXSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11-7-8-15(18-11)14(17)10-16-9-3-5-12-4-2-6-13(12)16/h7-8,12-13H,2-6,9-10H2,1H3.
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 263.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 65319921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).