6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one

C10H11NO2S — CID 142927872

IUPAC6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one
SMILESCN1C(=O)C2CCCSC2=CC1=C=O
InChIInChI=1S/C10H11NO2S/c1-11-7(6-12)5-9-8(10(11)13)3-2-4-14-9/h5,8H,2-4H2,1H3
InChIKeyNQQKZWDPMMEICK-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.20
Rot. Bonds

About 6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one

6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one (PubChem CID 142927872) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one.

Molecular Properties

Compound Name6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one
PubChem CID142927872
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one
SMILESCN1C(=O)C2CCCSC2=CC1=C=O
InChIInChI=1S/C10H11NO2S/c1-11-7(6-12)5-9-8(10(11)13)3-2-4-14-9/h5,8H,2-4H2,1H3
InChIKeyNQQKZWDPMMEICK-UHFFFAOYSA-N
XLogP1.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one?
The IUPAC name of 6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one (CID 142927872) is 6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one.
What is the SMILES notation for 6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one?
The canonical SMILES for 6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one is CN1C(=O)C2CCCSC2=CC1=C=O.
What is the InChIKey of 6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one?
The InChIKey is NQQKZWDPMMEICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-11-7(6-12)5-9-8(10(11)13)3-2-4-14-9/h5,8H,2-4H2,1H3.
What are the key properties of 6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one?
6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one has a molecular weight of 209.27 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(oxomethylidene)-2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridin-5-one is sourced from PubChem (CID 142927872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).