1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

C17H21N3O2S — CID 134041486

About 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (PubChem CID 134041486) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
• PubChem CID: 134041486
• Molecular Formula: C17H21N3O2S
• Molecular Weight: 331.44 g/mol
• Exact Mass: 331.14
• IUPAC Name: 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
• SMILES: CCC1c2ccsc2CCN1C(=O)C(=O)c1c(C)nn(C)c1C
• InChI: InChI=1S/C17H21N3O2S/c1-5-13-12-7-9-23-14(12)6-8-20(13)17(22)16(21)15-10(2)18-19(4)11(15)3/h7,9,13H,5-6,8H2,1-4H3
• InChIKey: YXGZYHUZZWCKMY-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.44
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?

The IUPAC name of 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (CID 134041486) is 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.

What is the SMILES notation for 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?

The canonical SMILES for 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is CCC1c2ccsc2CCN1C(=O)C(=O)c1c(C)nn(C)c1C.

What is the InChIKey of 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?

The InChIKey is YXGZYHUZZWCKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-5-13-12-7-9-23-14(12)6-8-20(13)17(22)16(21)15-10(2)18-19(4)11(15)3/h7,9,13H,5-6,8H2,1-4H3.

What are the key properties of 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?

1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione has a molecular weight of 331.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 134041486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).