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

C114H122N6O30S6 — CID 158224474

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

5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 158224474) has the molecular formula C114H122N6O30S6 and a molecular weight of 2248.64 g/mol. Its IUPAC name is 5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• PubChem CID: 158224474
• Molecular Formula: C114H122N6O30S6
• Molecular Weight: 2248.64 g/mol
• Exact Mass: 2246.65
• IUPAC Name: 5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• SMILES: Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS2(=O)=O)cc1.Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS2(=O)=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS2(=O)=O)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS2(=O)=O)cc1
• InChI: InChI=1S/C30H33NO7S.C29H31NO8S2.C28H30N2O7S.C27H28N2O8S2/c1-18-14-22(36-13-12-30(3,4)33)15-19(2)28(18)24-7-5-6-23-25(17-37-29(23)24)38-21-10-8-20(9-11-21)26-16-27(32)31-39(26,34)35;1-18-14-22(36-12-5-13-39(3,32)33)15-19(2)28(18)24-7-4-6-23-25(17-37-29(23)24)38-21-10-8-20(9-11-21)26-16-27(31)30-40(26,34)35;1-17-20(11-12-26(29-17)35-14-13-28(2,3)32)21-5-4-6-22-23(16-36-27(21)22)37-19-9-7-18(8-10-19)24-15-25(31)30-38(24,33)34;1-17-20(11-12-26(28-17)35-13-4-14-38(2,31)32)21-5-3-6-22-23(16-36-27(21)22)37-19-9-7-18(8-10-19)24-15-25(30)29-39(24,33)34/h5-11,14-15,25-26,33H,12-13,16-17H2,1-4H3,(H,31,32);4,6-11,14-15,25-26H,5,12-13,16-17H2,1-3H3,(H,30,31);4-12,23-24,32H,13-16H2,1-3H3,(H,30,31);3,5-12,23-24H,4,13-16H2,1-2H3,(H,29,30)/t2*25-,26?;2*23-,24?/m1111/s1
• InChIKey: GDQBOFFHWVCEOP-ZYJFVTPVSA-N
• XLogP: 16.37
• TPSA: 498.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2248.64
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

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

The IUPAC name of 5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 158224474) is 5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

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

The canonical SMILES for 5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS2(=O)=O)cc1.Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS2(=O)=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS2(=O)=O)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS2(=O)=O)cc1.

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

The InChIKey is GDQBOFFHWVCEOP-ZYJFVTPVSA-N. The full InChI is InChI=1S/C30H33NO7S.C29H31NO8S2.C28H30N2O7S.C27H28N2O8S2/c1-18-14-22(36-13-12-30(3,4)33)15-19(2)28(18)24-7-5-6-23-25(17-37-29(23)24)38-21-10-8-20(9-11-21)26-16-27(32)31-39(26,34)35;1-18-14-22(36-12-5-13-39(3,32)33)15-19(2)28(18)24-7-4-6-23-25(17-37-29(23)24)38-21-10-8-20(9-11-21)26-16-27(31)30-40(26,34)35;1-17-20(11-12-26(29-17)35-14-13-28(2,3)32)21-5-4-6-22-23(16-36-27(21)22)37-19-9-7-18(8-10-19)24-15-25(31)30-38(24,33)34;1-17-20(11-12-26(28-17)35-13-4-14-38(2,31)32)21-5-3-6-22-23(16-36-27(21)22)37-19-9-7-18(8-10-19)24-15-25(30)29-39(24,33)34/h5-11,14-15,25-26,33H,12-13,16-17H2,1-4H3,(H,31,32);4,6-11,14-15,25-26H,5,12-13,16-17H2,1-3H3,(H,30,31);4-12,23-24,32H,13-16H2,1-3H3,(H,30,31);3,5-12,23-24H,4,13-16H2,1-2H3,(H,29,30)/t2*25-,26?;2*23-,24?/m1111/s1.

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

5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 2248.64 g/mol, XLogP of 16.37, 34 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 158224474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).