2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-thiophen-2-ylethanone

C22H20N2OS3 — CID 58169080

About 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-thiophen-2-ylethanone

2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-thiophen-2-ylethanone (PubChem CID 58169080) has the molecular formula C22H20N2OS3 and a molecular weight of 424.62 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-thiophen-2-ylethanone
• PubChem CID: 58169080
• Molecular Formula: C22H20N2OS3
• Molecular Weight: 424.62 g/mol
• Exact Mass: 424.07
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-thiophen-2-ylethanone
• SMILES: CCN1CCc2c(sc(CC(=O)c3cccs3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C22H20N2OS3/c1-2-24-10-9-14-20(13-24)27-19(12-16(25)18-8-5-11-26-18)21(14)22-23-15-6-3-4-7-17(15)28-22/h3-8,11H,2,9-10,12-13H2,1H3
• InChIKey: NFJDJLWMHNHGIU-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 33.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-thiophen-2-ylethanone (CID 58169080) is 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-thiophen-2-ylethanone.

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

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-thiophen-2-ylethanone is CCN1CCc2c(sc(CC(=O)c3cccs3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is NFJDJLWMHNHGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS3/c1-2-24-10-9-14-20(13-24)27-19(12-16(25)18-8-5-11-26-18)21(14)22-23-15-6-3-4-7-17(15)28-22/h3-8,11H,2,9-10,12-13H2,1H3.

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

2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-thiophen-2-ylethanone has a molecular weight of 424.62 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 58169080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).