7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one

C24H27F3N2O2S2 — CID 159091402

About 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one

7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (PubChem CID 159091402) has the molecular formula C24H27F3N2O2S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one.

Molecular Properties

• Compound Name: 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
• PubChem CID: 159091402
• Molecular Formula: C24H27F3N2O2S2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.15
• IUPAC Name: 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
• SMILES: COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2C
• InChI: InChI=1S/C24H27F3N2O2S2/c1-14-22-17(9-10-28-14)21(20(32-22)13-16(30)6-4-3-5-11-31-2)23-29-18-12-15(24(25,26)27)7-8-19(18)33-23/h7-8,12,14,28H,3-6,9-11,13H2,1-2H3
• InChIKey: GCCWAWOQQJIBBW-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

The IUPAC name of 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (CID 159091402) is 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one.

What is the SMILES notation for 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

The canonical SMILES for 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one is COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2C.

What is the InChIKey of 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

The InChIKey is GCCWAWOQQJIBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2S2/c1-14-22-17(9-10-28-14)21(20(32-22)13-16(30)6-4-3-5-11-31-2)23-29-18-12-15(24(25,26)27)7-8-19(18)33-23/h7-8,12,14,28H,3-6,9-11,13H2,1-2H3.

What are the key properties of 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one has a molecular weight of 496.62 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one is sourced from PubChem (CID 159091402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).