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

C118H130N6O30S6 — CID 158908274

IUPAC5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1
InChIInChI=1S/C31H35NO7S.C30H33NO8S2.C29H32N2O7S.C28H30N2O8S2/c1-19-14-24(37-13-12-31(3,4)34)15-20(2)29(19)26-7-5-6-25-27(17-38-30(25)26)39-23-10-8-21(9-11-23)22-16-28(33)32-40(35,36)18-22;1-19-14-24(37-12-5-13-40(3,33)34)15-20(2)29(19)26-7-4-6-25-27(17-38-30(25)26)39-23-10-8-21(9-11-23)22-16-28(32)31-41(35,36)18-22;1-18-22(11-12-27(30-18)36-14-13-29(2,3)33)23-5-4-6-24-25(16-37-28(23)24)38-21-9-7-19(8-10-21)20-15-26(32)31-39(34,35)17-20;1-18-22(11-12-27(29-18)36-13-4-14-39(2,32)33)23-5-3-6-24-25(16-37-28(23)24)38-21-9-7-19(8-10-21)20-15-26(31)30-40(34,35)17-20/h5-11,14-15,22,27,34H,12-13,16-18H2,1-4H3,(H,32,33);4,6-11,14-15,22,27H,5,12-13,16-18H2,1-3H3,(H,31,32);4-12,20,25,33H,13-17H2,1-3H3,(H,31,32);3,5-12,20,25H,4,13-17H2,1-2H3,(H,30,31)/t2*22?,27-;2*20?,25-/m1111/s1
InChIKeyJGHZOLLYCFJCQT-URDRKMAMSA-N
MW2304.75 g/mol
LogP16.54
Rot. Bonds34

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

5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (PubChem CID 158908274) has the molecular formula C118H130N6O30S6 and a molecular weight of 2304.75 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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
PubChem CID158908274
Molecular FormulaC118H130N6O30S6
Molecular Weight2304.75 g/mol
Exact Mass2302.72
IUPAC Name5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1
InChIInChI=1S/C31H35NO7S.C30H33NO8S2.C29H32N2O7S.C28H30N2O8S2/c1-19-14-24(37-13-12-31(3,4)34)15-20(2)29(19)26-7-5-6-25-27(17-38-30(25)26)39-23-10-8-21(9-11-23)22-16-28(33)32-40(35,36)18-22;1-19-14-24(37-12-5-13-40(3,33)34)15-20(2)29(19)26-7-4-6-25-27(17-38-30(25)26)39-23-10-8-21(9-11-23)22-16-28(32)31-41(35,36)18-22;1-18-22(11-12-27(30-18)36-14-13-29(2,3)33)23-5-4-6-24-25(16-37-28(23)24)38-21-9-7-19(8-10-21)20-15-26(32)31-39(34,35)17-20;1-18-22(11-12-27(29-18)36-13-4-14-39(2,32)33)23-5-3-6-24-25(16-37-28(23)24)38-21-9-7-19(8-10-21)20-15-26(31)30-40(34,35)17-20/h5-11,14-15,22,27,34H,12-13,16-18H2,1-4H3,(H,32,33);4,6-11,14-15,22,27H,5,12-13,16-18H2,1-3H3,(H,31,32);4-12,20,25,33H,13-17H2,1-3H3,(H,31,32);3,5-12,20,25H,4,13-17H2,1-2H3,(H,30,31)/t2*22?,27-;2*20?,25-/m1111/s1
InChIKeyJGHZOLLYCFJCQT-URDRKMAMSA-N
XLogP16.54
TPSA498.24 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002304.75
LogP ≤ 516.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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

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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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (CID 158908274) is 5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.Cc1nc(OCCC(C)(C)O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1-c1cccc2c1OC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The InChIKey is JGHZOLLYCFJCQT-URDRKMAMSA-N. The full InChI is InChI=1S/C31H35NO7S.C30H33NO8S2.C29H32N2O7S.C28H30N2O8S2/c1-19-14-24(37-13-12-31(3,4)34)15-20(2)29(19)26-7-5-6-25-27(17-38-30(25)26)39-23-10-8-21(9-11-23)22-16-28(33)32-40(35,36)18-22;1-19-14-24(37-12-5-13-40(3,33)34)15-20(2)29(19)26-7-4-6-25-27(17-38-30(25)26)39-23-10-8-21(9-11-23)22-16-28(32)31-41(35,36)18-22;1-18-22(11-12-27(30-18)36-14-13-29(2,3)33)23-5-4-6-24-25(16-37-28(23)24)38-21-9-7-19(8-10-21)20-15-26(32)31-39(34,35)17-20;1-18-22(11-12-27(29-18)36-13-4-14-39(2,32)33)23-5-3-6-24-25(16-37-28(23)24)38-21-9-7-19(8-10-21)20-15-26(31)30-40(34,35)17-20/h5-11,14-15,22,27,34H,12-13,16-18H2,1-4H3,(H,32,33);4,6-11,14-15,22,27H,5,12-13,16-18H2,1-3H3,(H,31,32);4-12,20,25,33H,13-17H2,1-3H3,(H,31,32);3,5-12,20,25H,4,13-17H2,1-2H3,(H,30,31)/t2*22?,27-;2*20?,25-/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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
5-[4-[[(3S)-7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one has a molecular weight of 2304.75 g/mol, XLogP of 16.54, 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-dioxothiazinan-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-dioxothiazinan-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-dioxothiazinan-3-one;5-[4-[[(3S)-7-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 158908274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).