1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone

C10H17NOS — CID 58850011

IUPAC1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone
SMILESCC(=O)C1CCC2CSCC2N1C
InChIInChI=1S/C10H17NOS/c1-7(12)9-4-3-8-5-13-6-10(8)11(9)2/h8-10H,3-6H2,1-2H3
InChIKeyBXRXXEDHUOYYEE-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.40
Rot. Bonds1

About 1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone

1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone (PubChem CID 58850011) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone
PubChem CID58850011
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone
SMILESCC(=O)C1CCC2CSCC2N1C
InChIInChI=1S/C10H17NOS/c1-7(12)9-4-3-8-5-13-6-10(8)11(9)2/h8-10H,3-6H2,1-2H3
InChIKeyBXRXXEDHUOYYEE-UHFFFAOYSA-N
XLogP1.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone?
The IUPAC name of 1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone (CID 58850011) is 1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone?
The canonical SMILES for 1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone is CC(=O)C1CCC2CSCC2N1C.
What is the InChIKey of 1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone?
The InChIKey is BXRXXEDHUOYYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-7(12)9-4-3-8-5-13-6-10(8)11(9)2/h8-10H,3-6H2,1-2H3.
What are the key properties of 1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone?
1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone has a molecular weight of 199.32 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-2-yl)ethanone is sourced from PubChem (CID 58850011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).