5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane

C8H13NOS — CID 159754751

IUPAC5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane
SMILESC.O=C1C=C2CNCCC2S1
InChIInChI=1S/C7H9NOS.CH4/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H4
InChIKeyNECPIIMRWJJTJE-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.18
Rot. Bonds

About 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane

5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane (PubChem CID 159754751) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane.

Molecular Properties

Compound Name5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane
PubChem CID159754751
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane
SMILESC.O=C1C=C2CNCCC2S1
InChIInChI=1S/C7H9NOS.CH4/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H4
InChIKeyNECPIIMRWJJTJE-UHFFFAOYSA-N
XLogP1.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane?
The IUPAC name of 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane (CID 159754751) is 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane.
What is the SMILES notation for 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane?
The canonical SMILES for 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane is C.O=C1C=C2CNCCC2S1.
What is the InChIKey of 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane?
The InChIKey is NECPIIMRWJJTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS.CH4/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H4.
What are the key properties of 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane?
5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane has a molecular weight of 171.26 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;methane is sourced from PubChem (CID 159754751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).