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

C15H17NOS — CID 3068436

IUPAC5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESCc1ccccc1CN1CCC2SC(=O)C=C2C1
InChIInChI=1S/C15H17NOS/c1-11-4-2-3-5-12(11)9-16-7-6-14-13(10-16)8-15(17)18-14/h2-5,8,14H,6-7,9-10H2,1H3
InChIKeyUINSCHJUTOJZRO-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.77
Rot. Bonds2

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

5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (PubChem CID 3068436) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
PubChem CID3068436
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESCc1ccccc1CN1CCC2SC(=O)C=C2C1
InChIInChI=1S/C15H17NOS/c1-11-4-2-3-5-12(11)9-16-7-6-14-13(10-16)8-15(17)18-14/h2-5,8,14H,6-7,9-10H2,1H3
InChIKeyUINSCHJUTOJZRO-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The IUPAC name of 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (CID 3068436) is 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.
What is the SMILES notation for 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The canonical SMILES for 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is Cc1ccccc1CN1CCC2SC(=O)C=C2C1.
What is the InChIKey of 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The InChIKey is UINSCHJUTOJZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-11-4-2-3-5-12(11)9-16-7-6-14-13(10-16)8-15(17)18-14/h2-5,8,14H,6-7,9-10H2,1H3.
What are the key properties of 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one has a molecular weight of 259.37 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is sourced from PubChem (CID 3068436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).