1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone

C23H17FN4OS3 — CID 43968600

About 1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone

1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone (PubChem CID 43968600) has the molecular formula C23H17FN4OS3 and a molecular weight of 480.62 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
• PubChem CID: 43968600
• Molecular Formula: C23H17FN4OS3
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.05
• IUPAC Name: 1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2c(sc(Nc3nc4ccc(F)cc4s3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C23H17FN4OS3/c1-12(29)28-9-8-14-19(11-28)31-22(20(14)21-25-15-4-2-3-5-17(15)30-21)27-23-26-16-7-6-13(24)10-18(16)32-23/h2-7,10H,8-9,11H2,1H3,(H,26,27)
• InChIKey: AWVRVPJRUCQWGC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone (CID 43968600) is 1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone.

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

The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone is CC(=O)N1CCc2c(sc(Nc3nc4ccc(F)cc4s3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is AWVRVPJRUCQWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4OS3/c1-12(29)28-9-8-14-19(11-28)31-22(20(14)21-25-15-4-2-3-5-17(15)30-21)27-23-26-16-7-6-13(24)10-18(16)32-23/h2-7,10H,8-9,11H2,1H3,(H,26,27).

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

1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone has a molecular weight of 480.62 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 43968600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).