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

C25H29F3N2O2S2 — CID 159702322

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,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 (PubChem CID 159702322) has the molecular formula C25H29F3N2O2S2 and a molecular weight of 510.65 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.

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
• PubChem CID: 159702322
• Molecular Formula: C25H29F3N2O2S2
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.16
• 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
• SMILES: COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)C[C@@H](C)N[C@@H]2C
• InChI: InChI=1S/C25H29F3N2O2S2/c1-14-11-18-22(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/h8-9,12,14-15,29H,4-7,10-11,13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: JEMVJMAJWPRVMC-HUUCEWRRSA-N
• XLogP: 6.96
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	6.96
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 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?

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 (CID 159702322) 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.

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?

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 is 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?

The InChIKey is JEMVJMAJWPRVMC-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H29F3N2O2S2/c1-14-11-18-22(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/h8-9,12,14-15,29H,4-7,10-11,13H2,1-3H3/t14-,15-/m1/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,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 has a molecular weight of 510.65 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 159702322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).