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

C110H116N8O32S5 — CID 159782868

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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-3-one (PubChem CID 159782868) has the molecular formula C110H116N8O32S5 and a molecular weight of 2222.50 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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-3-one
• PubChem CID: 159782868
• Molecular Formula: C110H116N8O32S5
• Molecular Weight: 2222.50 g/mol
• Exact Mass: 2220.63
• 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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-3-one
• SMILES: CC(C)(O)CCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.COc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)c(C)n1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1
• InChI: InChI=1S/C29H32N2O8S.C28H30N2O9S2.C28H30N2O8S.C25H24N2O7S/c1-18-23(11-12-27(30-18)36-14-13-29(2,3)33)39-24-6-4-5-22-25(16-37-28(22)24)38-21-9-7-19(8-10-21)20-15-26(32)31-40(34,35)17-20;1-18-23(11-12-27(29-18)36-13-4-14-40(2,32)33)39-24-6-3-5-22-25(16-37-28(22)24)38-21-9-7-19(8-10-21)20-15-26(31)30-41(34,35)17-20;1-28(2,32)12-13-35-26-11-10-21(15-29-26)38-23-5-3-4-22-24(16-36-27(22)23)37-20-8-6-18(7-9-20)19-14-25(31)30-39(33,34)17-19;1-15-20(10-11-24(26-15)31-2)34-21-5-3-4-19-22(13-32-25(19)21)33-18-8-6-16(7-9-18)17-12-23(28)27-35(29,30)14-17/h4-12,20,25,33H,13-17H2,1-3H3,(H,31,32);3,5-12,20,25H,4,13-17H2,1-2H3,(H,30,31);3-11,15,19,24,32H,12-14,16-17H2,1-2H3,(H,30,31);3-11,17,22H,12-14H2,1-2H3,(H,27,28)/t2*20?,25-;19?,24-;17?,22-/m1111/s1
• InChIKey: NHOUUDAHBISNER-IVCGLSRRSA-N
• XLogP: 15.11
• TPSA: 526.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2222.50
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	6
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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-3-one (CID 159782868) 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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-3-one is CC(C)(O)CCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.COc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)c(C)n1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-3-one?

The InChIKey is NHOUUDAHBISNER-IVCGLSRRSA-N. The full InChI is InChI=1S/C29H32N2O8S.C28H30N2O9S2.C28H30N2O8S.C25H24N2O7S/c1-18-23(11-12-27(30-18)36-14-13-29(2,3)33)39-24-6-4-5-22-25(16-37-28(22)24)38-21-9-7-19(8-10-21)20-15-26(32)31-40(34,35)17-20;1-18-23(11-12-27(29-18)36-13-4-14-40(2,32)33)39-24-6-3-5-22-25(16-37-28(22)24)38-21-9-7-19(8-10-21)20-15-26(31)30-41(34,35)17-20;1-28(2,32)12-13-35-26-11-10-21(15-29-26)38-23-5-3-4-22-24(16-36-27(22)23)37-20-8-6-18(7-9-20)19-14-25(31)30-39(33,34)17-19;1-15-20(10-11-24(26-15)31-2)34-21-5-3-4-19-22(13-32-25(19)21)33-18-8-6-16(7-9-18)17-12-23(28)27-35(29,30)14-17/h4-12,20,25,33H,13-17H2,1-3H3,(H,31,32);3,5-12,20,25H,4,13-17H2,1-2H3,(H,30,31);3-11,15,19,24,32H,12-14,16-17H2,1-2H3,(H,30,31);3-11,17,22H,12-14H2,1-2H3,(H,27,28)/t2*20?,25-;19?,24-;17?,22-/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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-3-one has a molecular weight of 2222.50 g/mol, XLogP of 15.11, 34 rotatable bonds, 6 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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-3-one is sourced from PubChem (CID 159782868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).