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

C81H92N10O6S7 — CID 158398960

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

7-methoxy-1-[3-[5-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (PubChem CID 158398960) has the molecular formula C81H92N10O6S7 and a molecular weight of 1526.16 g/mol. Its IUPAC name is 7-methoxy-1-[3-[5-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(4-methylsulfonylphenyl)-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-[3-[5-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
• PubChem CID: 158398960
• Molecular Formula: C81H92N10O6S7
• Molecular Weight: 1526.16 g/mol
• Exact Mass: 1524.52
• IUPAC Name: 7-methoxy-1-[3-[5-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
• SMILES: CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3s1)CCNC2.CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)CCNC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-n4cnc(C)c4)ccc3s1)CCNC2
• InChI: InChI=1S/C29H32N2O3S3.C26H30N4O2S2.C26H30N4OS2/c1-18(2)5-4-6-21(32)16-26-28(23-13-14-30-17-27(23)35-26)29-31-24-15-20(9-12-25(24)36-29)19-7-10-22(11-8-19)37(3,33)34;1-17-15-30(16-28-17)18-7-8-22-21(12-18)29-26(34-22)25-20-9-10-27-14-24(20)33-23(25)13-19(31)6-4-3-5-11-32-2;1-16(2)5-4-6-19(31)12-23-25(20-9-10-27-14-24(20)32-23)26-29-21-11-17(7-8-22(21)33-26)18-13-28-30(3)15-18/h7-12,15,18,30H,4-6,13-14,16-17H2,1-3H3;7-8,12,15-16,27H,3-6,9-11,13-14H2,1-2H3;7-8,11,13,15-16,27H,4-6,9-10,12,14H2,1-3H3
• InChIKey: GXWFAZRQRMLWJC-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 204.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.16
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	3
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-[3-[5-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(4-methylsulfonylphenyl)-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-[3-[5-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (CID 158398960) is 7-methoxy-1-[3-[5-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(4-methylsulfonylphenyl)-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-[3-[5-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(4-methylsulfonylphenyl)-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-[3-[5-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one is CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3s1)CCNC2.CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)CCNC2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-n4cnc(C)c4)ccc3s1)CCNC2.

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

The InChIKey is GXWFAZRQRMLWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S3.C26H30N4O2S2.C26H30N4OS2/c1-18(2)5-4-6-21(32)16-26-28(23-13-14-30-17-27(23)35-26)29-31-24-15-20(9-12-25(24)36-29)19-7-10-22(11-8-19)37(3,33)34;1-17-15-30(16-28-17)18-7-8-22-21(12-18)29-26(34-22)25-20-9-10-27-14-24(20)33-23(25)13-19(31)6-4-3-5-11-32-2;1-16(2)5-4-6-19(31)12-23-25(20-9-10-27-14-24(20)32-23)26-29-21-11-17(7-8-22(21)33-26)18-13-28-30(3)15-18/h7-12,15,18,30H,4-6,13-14,16-17H2,1-3H3;7-8,12,15-16,27H,3-6,9-11,13-14H2,1-2H3;7-8,11,13,15-16,27H,4-6,9-10,12,14H2,1-3H3.

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

7-methoxy-1-[3-[5-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one has a molecular weight of 1526.16 g/mol, XLogP of 18.17, 27 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[3-[5-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;6-methyl-1-[3-[5-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one is sourced from PubChem (CID 158398960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).