7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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

C98H110F12N6O8S8 — CID 159390237

About 7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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

7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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 159390237) has the molecular formula C98H110F12N6O8S8 and a molecular weight of 1984.50 g/mol. Its IUPAC name is 7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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.

Molecular Properties

• Compound Name: 7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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: 159390237
• Molecular Formula: C98H110F12N6O8S8
• Molecular Weight: 1984.50 g/mol
• Exact Mass: 1982.60
• IUPAC Name: 7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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
• SMILES: COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CC(C)CC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CC(C)NC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCCC2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2C
• InChI: InChI=1S/2C25H28F3NO2S2.2C24H27F3N2O2S2/c1-15-7-6-9-18-22(21(32-23(15)18)14-17(30)8-4-3-5-12-31-2)24-29-19-13-16(25(26,27)28)10-11-20(19)33-24;1-15-7-9-20-18(12-15)23(22(32-20)14-17(30)6-4-3-5-11-31-2)24-29-19-13-16(25(26,27)28)8-10-21(19)33-24;1-14-22-17(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;1-14-10-17-21(13-28-14)32-20(12-16(30)6-4-3-5-9-31-2)22(17)23-29-18-11-15(24(25,26)27)7-8-19(18)33-23/h10-11,13,15H,3-9,12,14H2,1-2H3;8,10,13,15H,3-7,9,11-12,14H2,1-2H3;7-8,12,14,28H,3-6,9-11,13H2,1-2H3;7-8,11,14,28H,3-6,9-10,12-13H2,1-2H3
• InChIKey: LMABXOCRBICJDN-UHFFFAOYSA-N
• XLogP: 28.25
• TPSA: 180.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1984.50
LogP ≤ 5	28.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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?

The IUPAC name of 7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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 (CID 159390237) is 7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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.

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

The canonical SMILES for 7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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 is COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CC(C)CC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CC(C)NC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCCC2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2C.

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

The InChIKey is LMABXOCRBICJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H28F3NO2S2.2C24H27F3N2O2S2/c1-15-7-6-9-18-22(21(32-23(15)18)14-17(30)8-4-3-5-12-31-2)24-29-19-13-16(25(26,27)28)10-11-20(19)33-24;1-15-7-9-20-18(12-15)23(22(32-20)14-17(30)6-4-3-5-11-31-2)24-29-19-13-16(25(26,27)28)8-10-21(19)33-24;1-14-22-17(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;1-14-10-17-21(13-28-14)32-20(12-16(30)6-4-3-5-9-31-2)22(17)23-29-18-11-15(24(25,26)27)7-8-19(18)33-23/h10-11,13,15H,3-9,12,14H2,1-2H3;8,10,13,15H,3-7,9,11-12,14H2,1-2H3;7-8,12,14,28H,3-6,9-11,13H2,1-2H3;7-8,11,14,28H,3-6,9-10,12-13H2,1-2H3.

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

7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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 1984.50 g/mol, XLogP of 28.25, 36 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-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 is sourced from PubChem (CID 159390237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).