5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one

C106H112N12O32S5 — CID 157277462

About 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one

5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one (PubChem CID 157277462) has the molecular formula C106H112N12O32S5 and a molecular weight of 2226.45 g/mol. Its IUPAC name is 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one.

Molecular Properties

• Compound Name: 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
• PubChem CID: 157277462
• Molecular Formula: C106H112N12O32S5
• Molecular Weight: 2226.45 g/mol
• Exact Mass: 2224.61
• IUPAC Name: 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
• SMILES: CC(C)(O)CCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)N3)cc2)cn1.COc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)N3)cc2)c(C)n1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1
• InChI: InChI=1S/C28H31N3O8S.C27H29N3O9S2.C27H29N3O8S.C24H23N3O7S/c1-17-22(11-12-26(29-17)36-14-13-28(2,3)33)39-23-6-4-5-20-24(16-37-27(20)23)38-19-9-7-18(8-10-19)21-15-25(32)31-40(34,35)30-21;1-17-22(11-12-26(28-17)36-13-4-14-40(2,32)33)39-23-6-3-5-20-24(16-37-27(20)23)38-19-9-7-18(8-10-19)21-15-25(31)30-41(34,35)29-21;1-27(2,32)12-13-35-25-11-10-19(15-28-25)38-22-5-3-4-20-23(16-36-26(20)22)37-18-8-6-17(7-9-18)21-14-24(31)30-39(33,34)29-21;1-14-19(10-11-23(25-14)31-2)34-20-5-3-4-17-21(13-32-24(17)20)33-16-8-6-15(7-9-16)18-12-22(28)27-35(29,30)26-18/h4-12,21,24,30,33H,13-16H2,1-3H3,(H,31,32);3,5-12,21,24,29H,4,13-16H2,1-2H3,(H,30,31);3-11,15,21,23,29,32H,12-14,16H2,1-2H3,(H,30,31);3-11,18,21,26H,12-13H2,1-2H3,(H,27,28)/t2*21?,24-;21?,23-;18?,21-/m1111/s1
• InChIKey: AZGUAWGJKMWGIV-JOVYFDTASA-N
• XLogP: 12.95
• TPSA: 574.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2226.45
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?

The IUPAC name of 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one (CID 157277462) is 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one.

What is the SMILES notation for 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?

The canonical SMILES for 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one is CC(C)(O)CCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)N3)cc2)cn1.COc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)N3)cc2)c(C)n1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1.

What is the InChIKey of 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?

The InChIKey is AZGUAWGJKMWGIV-JOVYFDTASA-N. The full InChI is InChI=1S/C28H31N3O8S.C27H29N3O9S2.C27H29N3O8S.C24H23N3O7S/c1-17-22(11-12-26(29-17)36-14-13-28(2,3)33)39-23-6-4-5-20-24(16-37-27(20)23)38-19-9-7-18(8-10-19)21-15-25(32)31-40(34,35)30-21;1-17-22(11-12-26(28-17)36-13-4-14-40(2,32)33)39-23-6-3-5-20-24(16-37-27(20)23)38-19-9-7-18(8-10-19)21-15-25(31)30-41(34,35)29-21;1-27(2,32)12-13-35-25-11-10-19(15-28-25)38-22-5-3-4-20-23(16-36-26(20)22)37-18-8-6-17(7-9-18)21-14-24(31)30-39(33,34)29-21;1-14-19(10-11-23(25-14)31-2)34-20-5-3-4-17-21(13-32-24(17)20)33-16-8-6-15(7-9-16)18-12-22(28)27-35(29,30)26-18/h4-12,21,24,30,33H,13-16H2,1-3H3,(H,31,32);3,5-12,21,24,29H,4,13-16H2,1-2H3,(H,30,31);3-11,15,21,23,29,32H,12-14,16H2,1-2H3,(H,30,31);3-11,18,21,26H,12-13H2,1-2H3,(H,27,28)/t2*21?,24-;21?,23-;18?,21-/m1111/s1.

What are the key properties of 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?

5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one has a molecular weight of 2226.45 g/mol, XLogP of 12.95, 34 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one;5-[4-[[(3S)-7-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one is sourced from PubChem (CID 157277462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).