1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one

C98H116N10O7S8 — CID 161047805

About 1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one

1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (PubChem CID 161047805) has the molecular formula C98H116N10O7S8 and a molecular weight of 1802.60 g/mol. Its IUPAC name is 1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-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: 1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
• PubChem CID: 161047805
• Molecular Formula: C98H116N10O7S8
• Molecular Weight: 1802.60 g/mol
• Exact Mass: 1800.68
• IUPAC Name: 1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-4-yl-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(N4CCOCC4)ccc3s1)CCNC2.CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2.O=C(CCCCCO)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2
• InChI: InChI=1S/C27H29N3O2S2.C26H33N3O2S2.C24H30N2OS2.C21H24N2O2S2/c1-32-14-4-2-3-5-20(31)16-24-26(21-10-13-29-17-25(21)33-24)27-30-22-15-19(6-7-23(22)34-27)18-8-11-28-12-9-18;1-17(2)4-3-5-19(30)15-23-25(20-8-9-27-16-24(20)32-23)26-28-21-14-18(6-7-22(21)33-26)29-10-12-31-13-11-29;1-14(2)8-7-9-17(27)13-21-22(18-12-15(3)25-16(4)23(18)28-21)24-26-19-10-5-6-11-20(19)29-24;24-11-5-1-2-6-14(25)12-18-20(15-9-10-22-13-19(15)26-18)21-23-16-7-3-4-8-17(16)27-21/h6-9,11-12,15,29H,2-5,10,13-14,16-17H2,1H3;6-7,14,17,27H,3-5,8-13,15-16H2,1-2H3;5-6,10-11,14-16,25H,7-9,12-13H2,1-4H3;3-4,7-8,22,24H,1-2,5-6,9-13H2/t;;15-,16+;/m..0./s1
• InChIKey: UBSOKSJDSDKGGK-HHRSJNQMSA-N
• XLogP: 22.39
• TPSA: 222.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1802.60
LogP ≤ 5	22.39
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-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-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 1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (CID 161047805) is 1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-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 1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-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 1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-4-yl-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(N4CCOCC4)ccc3s1)CCNC2.CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C.COCCCCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2.O=C(CCCCCO)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.

What is the InChIKey of 1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

The InChIKey is UBSOKSJDSDKGGK-HHRSJNQMSA-N. The full InChI is InChI=1S/C27H29N3O2S2.C26H33N3O2S2.C24H30N2OS2.C21H24N2O2S2/c1-32-14-4-2-3-5-20(31)16-24-26(21-10-13-29-17-25(21)33-24)27-30-22-15-19(6-7-23(22)34-27)18-8-11-28-12-9-18;1-17(2)4-3-5-19(30)15-23-25(20-8-9-27-16-24(20)32-23)26-28-21-14-18(6-7-22(21)33-26)29-10-12-31-13-11-29;1-14(2)8-7-9-17(27)13-21-22(18-12-15(3)25-16(4)23(18)28-21)24-26-19-10-5-6-11-20(19)29-24;24-11-5-1-2-6-14(25)12-18-20(15-9-10-22-13-19(15)26-18)21-23-16-7-3-4-8-17(16)27-21/h6-9,11-12,15,29H,2-5,10,13-14,16-17H2,1H3;6-7,14,17,27H,3-5,8-13,15-16H2,1-2H3;5-6,10-11,14-16,25H,7-9,12-13H2,1-4H3;3-4,7-8,22,24H,1-2,5-6,9-13H2/t;;15-,16+;/m..0./s1.

What are the key properties of 1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-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 1802.60 g/mol, XLogP of 22.39, 33 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methylheptan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-hydroxyheptan-2-one;7-methoxy-1-[3-(5-pyridin-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-morpholin-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 161047805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).