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

C86H95N7O6S6 — CID 161162876

About 7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-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-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (PubChem CID 161162876) has the molecular formula C86H95N7O6S6 and a molecular weight of 1515.15 g/mol. Its IUPAC name is 7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-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-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
• PubChem CID: 161162876
• Molecular Formula: C86H95N7O6S6
• Molecular Weight: 1515.15 g/mol
• Exact Mass: 1513.57
• IUPAC Name: 7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-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(-c4ccncc4)ccc3s1)CC(C)CC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CC(C)NC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCCC2C
• InChI: InChI=1S/2C29H32N2O2S2.C28H31N3O2S2/c1-19-7-6-9-23-27(26(34-28(19)23)18-22(32)8-4-3-5-16-33-2)29-31-24-17-21(10-11-25(24)35-29)20-12-14-30-15-13-20;1-19-7-9-25-23(16-19)28(27(34-25)18-22(32)6-4-3-5-15-33-2)29-31-24-17-21(8-10-26(24)35-29)20-11-13-30-14-12-20;1-18-14-22-26(17-30-18)34-25(16-21(32)6-4-3-5-13-33-2)27(22)28-31-23-15-20(7-8-24(23)35-28)19-9-11-29-12-10-19/h10-15,17,19H,3-9,16,18H2,1-2H3;8,10-14,17,19H,3-7,9,15-16,18H2,1-2H3;7-12,15,18,30H,3-6,13-14,16-17H2,1-2H3
• InChIKey: UQDONYUOPHBHPX-UHFFFAOYSA-N
• XLogP: 21.81
• TPSA: 168.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.15
LogP ≤ 5	21.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-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-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (CID 161162876) is 7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-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-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-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-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-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(-c4ccncc4)ccc3s1)CC(C)CC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CC(C)NC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCCC2C.

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

The InChIKey is UQDONYUOPHBHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H32N2O2S2.C28H31N3O2S2/c1-19-7-6-9-23-27(26(34-28(19)23)18-22(32)8-4-3-5-16-33-2)29-31-24-17-21(10-11-25(24)35-29)20-12-14-30-15-13-20;1-19-7-9-25-23(16-19)28(27(34-25)18-22(32)6-4-3-5-15-33-2)29-31-24-17-21(8-10-26(24)35-29)20-11-13-30-14-12-20;1-18-14-22-26(17-30-18)34-25(16-21(32)6-4-3-5-13-33-2)27(22)28-31-23-15-20(7-8-24(23)35-28)19-9-11-29-12-10-19/h10-15,17,19H,3-9,16,18H2,1-2H3;8,10-14,17,19H,3-7,9,15-16,18H2,1-2H3;7-12,15,18,30H,3-6,13-14,16-17H2,1-2H3.

What are the key properties of 7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-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-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one has a molecular weight of 1515.15 g/mol, XLogP of 21.81, 30 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one is sourced from PubChem (CID 161162876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).