5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile

C153H142N12O41S8 — CID 157122158

IUPAC5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile
SMILESCS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.Cc1cccc(C)c1-c1cccc2c1OC[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.N#Cc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.N#Cc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)nc1.O=C1CC(c2ccc(O[C@@H]3COc4c(Oc5ccccc5)cccc43)cc2)CS(=O)(=O)N1
InChIInChI=1S/C28H30N2O9S2.C27H28N2O9S2.C26H25NO5S.2C24H19N3O6S.C24H21NO6S/c1-18-23(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;1-39(31,32)13-3-12-35-26-11-10-21(15-28-26)38-23-5-2-4-22-24(16-36-27(22)23)37-20-8-6-18(7-9-20)19-14-25(30)29-40(33,34)17-19;1-16-5-3-6-17(2)25(16)22-8-4-7-21-23(14-31-26(21)22)32-20-11-9-18(10-12-20)19-13-24(28)27-33(29,30)15-19;25-11-15-4-9-23(26-12-15)33-20-3-1-2-19-21(13-31-24(19)20)32-18-7-5-16(6-8-18)17-10-22(28)27-34(29,30)14-17;25-11-17-6-9-19(12-26-17)33-21-3-1-2-20-22(13-31-24(20)21)32-18-7-4-15(5-8-18)16-10-23(28)27-34(29,30)14-16;26-23-13-17(15-32(27,28)25-23)16-9-11-19(12-10-16)31-22-14-29-24-20(22)7-4-8-21(24)30-18-5-2-1-3-6-18/h3,5-12,20,25H,4,13-17H2,1-2H3,(H,30,31);2,4-11,15,19,24H,3,12-14,16-17H2,1H3,(H,29,30);3-12,19,23H,13-15H2,1-2H3,(H,27,28);1-9,12,17,21H,10,13-14H2,(H,27,28);1-9,12,16,22H,10,13-14H2,(H,27,28);1-12,17,22H,13-15H2,(H,25,26)/t20?,25-;19?,24-;19?,23-;17?,21-;16?,22-;17?,22-/m111111/s1
InChIKeyAICBSBQDBVVEBZ-PRJCDEMBSA-N
MW3061.40 g/mol
LogP21.30
Rot. Bonds39

About 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile

5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile (PubChem CID 157122158) has the molecular formula C153H142N12O41S8 and a molecular weight of 3061.40 g/mol. Its IUPAC name is 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile
PubChem CID157122158
Molecular FormulaC153H142N12O41S8
Molecular Weight3061.40 g/mol
Exact Mass3058.72
IUPAC Name5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile
SMILESCS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.Cc1cccc(C)c1-c1cccc2c1OC[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.N#Cc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.N#Cc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)nc1.O=C1CC(c2ccc(O[C@@H]3COc4c(Oc5ccccc5)cccc43)cc2)CS(=O)(=O)N1
InChIInChI=1S/C28H30N2O9S2.C27H28N2O9S2.C26H25NO5S.2C24H19N3O6S.C24H21NO6S/c1-18-23(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;1-39(31,32)13-3-12-35-26-11-10-21(15-28-26)38-23-5-2-4-22-24(16-36-27(22)23)37-20-8-6-18(7-9-20)19-14-25(30)29-40(33,34)17-19;1-16-5-3-6-17(2)25(16)22-8-4-7-21-23(14-31-26(21)22)32-20-11-9-18(10-12-20)19-13-24(28)27-33(29,30)15-19;25-11-15-4-9-23(26-12-15)33-20-3-1-2-19-21(13-31-24(19)20)32-18-7-5-16(6-8-18)17-10-22(28)27-34(29,30)14-17;25-11-17-6-9-19(12-26-17)33-21-3-1-2-20-22(13-31-24(20)21)32-18-7-4-15(5-8-18)16-10-23(28)27-34(29,30)14-16;26-23-13-17(15-32(27,28)25-23)16-9-11-19(12-10-16)31-22-14-29-24-20(22)7-4-8-21(24)30-18-5-2-1-3-6-18/h3,5-12,20,25H,4,13-17H2,1-2H3,(H,30,31);2,4-11,15,19,24H,3,12-14,16-17H2,1H3,(H,29,30);3-12,19,23H,13-15H2,1-2H3,(H,27,28);1-9,12,17,21H,10,13-14H2,(H,27,28);1-9,12,16,22H,10,13-14H2,(H,27,28);1-12,17,22H,13-15H2,(H,25,26)/t20?,25-;19?,24-;19?,23-;17?,21-;16?,22-;17?,22-/m111111/s1
InChIKeyAICBSBQDBVVEBZ-PRJCDEMBSA-N
XLogP21.30
TPSA722.23 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds39
Heavy Atoms214
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003061.40
LogP ≤ 521.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile (CID 157122158) is 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile is CS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.Cc1cccc(C)c1-c1cccc2c1OC[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.N#Cc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.N#Cc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)nc1.O=C1CC(c2ccc(O[C@@H]3COc4c(Oc5ccccc5)cccc43)cc2)CS(=O)(=O)N1.
What is the InChIKey of 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is AICBSBQDBVVEBZ-PRJCDEMBSA-N. The full InChI is InChI=1S/C28H30N2O9S2.C27H28N2O9S2.C26H25NO5S.2C24H19N3O6S.C24H21NO6S/c1-18-23(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;1-39(31,32)13-3-12-35-26-11-10-21(15-28-26)38-23-5-2-4-22-24(16-36-27(22)23)37-20-8-6-18(7-9-20)19-14-25(30)29-40(33,34)17-19;1-16-5-3-6-17(2)25(16)22-8-4-7-21-23(14-31-26(21)22)32-20-11-9-18(10-12-20)19-13-24(28)27-33(29,30)15-19;25-11-15-4-9-23(26-12-15)33-20-3-1-2-19-21(13-31-24(19)20)32-18-7-5-16(6-8-18)17-10-22(28)27-34(29,30)14-17;25-11-17-6-9-19(12-26-17)33-21-3-1-2-20-22(13-31-24(20)21)32-18-7-4-15(5-8-18)16-10-23(28)27-34(29,30)14-16;26-23-13-17(15-32(27,28)25-23)16-9-11-19(12-10-16)31-22-14-29-24-20(22)7-4-8-21(24)30-18-5-2-1-3-6-18/h3,5-12,20,25H,4,13-17H2,1-2H3,(H,30,31);2,4-11,15,19,24H,3,12-14,16-17H2,1H3,(H,29,30);3-12,19,23H,13-15H2,1-2H3,(H,27,28);1-9,12,17,21H,10,13-14H2,(H,27,28);1-9,12,16,22H,10,13-14H2,(H,27,28);1-12,17,22H,13-15H2,(H,25,26)/t20?,25-;19?,24-;19?,23-;17?,21-;16?,22-;17?,22-/m111111/s1.
What are the key properties of 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile?
5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 3061.40 g/mol, XLogP of 21.30, 39 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3S)-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;1,1-dioxo-5-[4-[[(3S)-7-phenoxy-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]thiazinan-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-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-2-carbonitrile;6-[[(3S)-3-[4-(1,1,3-trioxothiazinan-5-yl)phenoxy]-2,3-dihydro-1-benzofuran-7-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 157122158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).