2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone

C14H19NOS — CID 79745420

IUPAC2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone
SMILESCCC(C)SCC(=O)C1CCc2cccnc21
InChIInChI=1S/C14H19NOS/c1-3-10(2)17-9-13(16)12-7-6-11-5-4-8-15-14(11)12/h4-5,8,10,12H,3,6-7,9H2,1-2H3
InChIKeyXKGURUFIVOYMDO-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.21
Rot. Bonds5

About 2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone

2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone (PubChem CID 79745420) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone
PubChem CID79745420
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone
SMILESCCC(C)SCC(=O)C1CCc2cccnc21
InChIInChI=1S/C14H19NOS/c1-3-10(2)17-9-13(16)12-7-6-11-5-4-8-15-14(11)12/h4-5,8,10,12H,3,6-7,9H2,1-2H3
InChIKeyXKGURUFIVOYMDO-UHFFFAOYSA-N
XLogP3.21
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone
CID 79745664
4-amino-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-methylbutan-1-one
CID 116594877
2-cyclopropyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)propan-1-one
CID 115783784
2-amino-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)pentan-1-one
CID 116554606
6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl-(4-ethylphenyl)methanone
CID 79746018
2-cyclohexylsulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79745816
3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one
CID 115782125
2-(2,6-difluorophenyl)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone
CID 115783755
6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl-(2-ethoxyphenyl)methanone
CID 115533443
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-methoxyphenyl)ethanone
CID 79746182
3-(aminomethyl)-5-methyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one
CID 116576909
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-one
CID 79733271

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone (CID 79745420) is 2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone is CCC(C)SCC(=O)C1CCc2cccnc21.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone?
The InChIKey is XKGURUFIVOYMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-10(2)17-9-13(16)12-7-6-11-5-4-8-15-14(11)12/h4-5,8,10,12H,3,6-7,9H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone?
2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone has a molecular weight of 249.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone is sourced from PubChem (CID 79745420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).