3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen

C7H13NOS — CID 144857343

IUPAC3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen
SMILESO=C1CCC2CSCC2N1.[H][H]
InChIInChI=1S/C7H11NOS.H2/c9-7-2-1-5-3-10-4-6(5)8-7;/h5-6H,1-4H2,(H,8,9);1H
InChIKeyHGODTJLQFFNIGK-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.87
Rot. Bonds

About 3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen

3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen (PubChem CID 144857343) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen.

Molecular Properties

Compound Name3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen
PubChem CID144857343
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen
SMILESO=C1CCC2CSCC2N1.[H][H]
InChIInChI=1S/C7H11NOS.H2/c9-7-2-1-5-3-10-4-6(5)8-7;/h5-6H,1-4H2,(H,8,9);1H
InChIKeyHGODTJLQFFNIGK-UHFFFAOYSA-N
XLogP0.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen?
The IUPAC name of 3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen (CID 144857343) is 3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen.
What is the SMILES notation for 3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen?
The canonical SMILES for 3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen is O=C1CCC2CSCC2N1.[H][H].
What is the InChIKey of 3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen?
The InChIKey is HGODTJLQFFNIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS.H2/c9-7-2-1-5-3-10-4-6(5)8-7;/h5-6H,1-4H2,(H,8,9);1H.
What are the key properties of 3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen?
3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen has a molecular weight of 159.25 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyridin-2-one;molecular hydrogen is sourced from PubChem (CID 144857343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).