1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide

C97H115F6N9O9S9 — CID 159702319

About 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide

1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide (PubChem CID 159702319) has the molecular formula C97H115F6N9O9S9 and a molecular weight of 1953.63 g/mol. Its IUPAC name is 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide
• PubChem CID: 159702319
• Molecular Formula: C97H115F6N9O9S9
• Molecular Weight: 1953.63 g/mol
• Exact Mass: 1951.62
• IUPAC Name: 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide
• SMILES: C=Cc1cccc2sc(-c3c(CC(=O)CCCCCOC)sc4c3CCNC4)nc12.CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(NS(C)(=O)=O)ccc3s1)CCNC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@@H](C)N[C@@H]2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@@H](C)N[C@H]2C
• InChI: InChI=1S/2C25H29F3N2O2S2.C24H28N2O2S2.C23H29N3O3S3/c2*1-14-11-18-22(24-30-19-12-16(25(26,27)28)8-9-20(19)34-24)21(33-23(18)15(2)29-14)13-17(31)7-5-4-6-10-32-3;1-3-16-8-7-10-19-23(16)26-24(30-19)22-18-11-12-25-15-21(18)29-20(22)14-17(27)9-5-4-6-13-28-2;1-14(2)5-4-6-16(27)12-20-22(17-9-10-24-13-21(17)30-20)23-25-18-11-15(26-32(3,28)29)7-8-19(18)31-23/h2*8-9,12,14-15,29H,4-7,10-11,13H2,1-3H3;3,7-8,10,25H,1,4-6,9,11-15H2,2H3;7-8,11,14,24,26H,4-6,9-10,12-13H2,1-3H3/t14-,15+;14-,15-;;/m11../s1
• InChIKey: MXTYDDDBUJIWAI-GGXIPEIPSA-N
• XLogP: 24.53
• TPSA: 241.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.63
LogP ≤ 5	24.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide?

The IUPAC name of 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide (CID 159702319) is 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide.

What is the SMILES notation for 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide?

The canonical SMILES for 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide is C=Cc1cccc2sc(-c3c(CC(=O)CCCCCOC)sc4c3CCNC4)nc12.CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(NS(C)(=O)=O)ccc3s1)CCNC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@@H](C)N[C@@H]2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@@H](C)N[C@H]2C.

What is the InChIKey of 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide?

The InChIKey is MXTYDDDBUJIWAI-GGXIPEIPSA-N. The full InChI is InChI=1S/2C25H29F3N2O2S2.C24H28N2O2S2.C23H29N3O3S3/c2*1-14-11-18-22(24-30-19-12-16(25(26,27)28)8-9-20(19)34-24)21(33-23(18)15(2)29-14)13-17(31)7-5-4-6-10-32-3;1-3-16-8-7-10-19-23(16)26-24(30-19)22-18-11-12-25-15-21(18)29-20(22)14-17(27)9-5-4-6-13-28-2;1-14(2)5-4-6-16(27)12-20-22(17-9-10-24-13-21(17)30-20)23-25-18-11-15(26-32(3,28)29)7-8-19(18)31-23/h2*8-9,12,14-15,29H,4-7,10-11,13H2,1-3H3;3,7-8,10,25H,1,4-6,9,11-15H2,2H3;7-8,11,14,24,26H,4-6,9-10,12-13H2,1-3H3/t14-,15+;14-,15-;;/m11../s1.

What are the key properties of 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide?

1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide has a molecular weight of 1953.63 g/mol, XLogP of 24.53, 37 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;1-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one;N-[2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]methanesulfonamide is sourced from PubChem (CID 159702319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).