5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one

C154H132N12O37S8 — CID 159718121

IUPAC5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1.COc1cc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)ccn1.CS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1.Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.Cc1ncccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2=CC(=O)NS2=O)cc1.N#Cc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cc1C#N
InChIInChI=1S/C29H29NO7S2.C27H26N2O7S.C26H17N3O4S.C26H24N2O8S2.C23H18N2O6S.C23H18N2O5S/c1-18-14-22(35-12-5-13-39(3,33)34)15-19(2)28(18)24-7-4-6-23-25(17-36-29(23)24)37-21-10-8-20(9-11-21)26-16-27(31)30-38(26)32;1-27(2,31)12-13-33-25-11-10-19(15-28-25)36-21-5-3-4-20-22(16-34-26(20)21)35-18-8-6-17(7-9-18)23-14-24(30)29-37(23)32;27-14-17-6-9-20(12-18(17)15-28)33-23-3-1-2-21-22(23)10-11-24(21)32-19-7-4-16(5-8-19)25-13-26(30)29-34(25)31;1-38(31,32)13-3-12-33-25-11-10-19(15-27-25)36-21-5-2-4-20-22(16-34-26(20)21)35-18-8-6-17(7-9-18)23-14-24(29)28-37(23)30;1-28-22-11-16(9-10-24-22)31-18-4-2-3-17-19(13-29-23(17)18)30-15-7-5-14(6-8-15)20-12-21(26)25-32(20)27;1-14-18(6-3-11-24-14)30-19-5-2-4-17-20(13-28-23(17)19)29-16-9-7-15(8-10-16)21-12-22(26)25-31(21)27/h4,6-11,14-16,25H,5,12-13,17H2,1-3H3,(H,30,31);3-11,14-15,22,31H,12-13,16H2,1-2H3,(H,29,30);1-9,12-13,24H,10-11H2,(H,29,30);2,4-11,14-15,22H,3,12-13,16H2,1H3,(H,28,29);2-12,19H,13H2,1H3,(H,25,26);2-12,20H,13H2,1H3,(H,25,26)/t;22-,37?;24-,34?;22-,37?;19-,32?;20-,31?/m.11111/s1
InChIKeyMZRMWYOYNPIEIK-MYQJKBIKSA-N
MW2999.33 g/mol
LogP23.61
Rot. Bonds44

About 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one

5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 159718121) has the molecular formula C154H132N12O37S8 and a molecular weight of 2999.33 g/mol. Its IUPAC name is 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
PubChem CID159718121
Molecular FormulaC154H132N12O37S8
Molecular Weight2999.33 g/mol
Exact Mass2996.66
IUPAC Name5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1.COc1cc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)ccn1.CS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1.Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.Cc1ncccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2=CC(=O)NS2=O)cc1.N#Cc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cc1C#N
InChIInChI=1S/C29H29NO7S2.C27H26N2O7S.C26H17N3O4S.C26H24N2O8S2.C23H18N2O6S.C23H18N2O5S/c1-18-14-22(35-12-5-13-39(3,33)34)15-19(2)28(18)24-7-4-6-23-25(17-36-29(23)24)37-21-10-8-20(9-11-21)26-16-27(31)30-38(26)32;1-27(2,31)12-13-33-25-11-10-19(15-28-25)36-21-5-3-4-20-22(16-34-26(20)21)35-18-8-6-17(7-9-18)23-14-24(30)29-37(23)32;27-14-17-6-9-20(12-18(17)15-28)33-23-3-1-2-21-22(23)10-11-24(21)32-19-7-4-16(5-8-19)25-13-26(30)29-34(25)31;1-38(31,32)13-3-12-33-25-11-10-19(15-27-25)36-21-5-2-4-20-22(16-34-26(20)21)35-18-8-6-17(7-9-18)23-14-24(29)28-37(23)30;1-28-22-11-16(9-10-24-22)31-18-4-2-3-17-19(13-29-23(17)18)30-15-7-5-14(6-8-15)20-12-21(26)25-32(20)27;1-14-18(6-3-11-24-14)30-19-5-2-4-17-20(13-28-23(17)19)29-16-9-7-15(8-10-16)21-12-22(26)25-31(21)27/h4,6-11,14-16,25H,5,12-13,17H2,1-3H3,(H,30,31);3-11,14-15,22,31H,12-13,16H2,1-2H3,(H,29,30);1-9,12-13,24H,10-11H2,(H,29,30);2,4-11,14-15,22H,3,12-13,16H2,1H3,(H,28,29);2-12,19H,13H2,1H3,(H,25,26);2-12,20H,13H2,1H3,(H,25,26)/t;22-,37?;24-,34?;22-,37?;19-,32?;20-,31?/m.11111/s1
InChIKeyMZRMWYOYNPIEIK-MYQJKBIKSA-N
XLogP23.61
TPSA649.27 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds44
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002999.33
LogP ≤ 523.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 159718121) is 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one is CC(C)(O)CCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1.COc1cc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)ccn1.CS(=O)(=O)CCCOc1ccc(Oc2cccc3c2OC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1.Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1OCC2Oc1ccc(C2=CC(=O)NS2=O)cc1.Cc1ncccc1Oc1cccc2c1OC[C@H]2Oc1ccc(C2=CC(=O)NS2=O)cc1.N#Cc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cc1C#N.
What is the InChIKey of 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is MZRMWYOYNPIEIK-MYQJKBIKSA-N. The full InChI is InChI=1S/C29H29NO7S2.C27H26N2O7S.C26H17N3O4S.C26H24N2O8S2.C23H18N2O6S.C23H18N2O5S/c1-18-14-22(35-12-5-13-39(3,33)34)15-19(2)28(18)24-7-4-6-23-25(17-36-29(23)24)37-21-10-8-20(9-11-21)26-16-27(31)30-38(26)32;1-27(2,31)12-13-33-25-11-10-19(15-28-25)36-21-5-3-4-20-22(16-34-26(20)21)35-18-8-6-17(7-9-18)23-14-24(30)29-37(23)32;27-14-17-6-9-20(12-18(17)15-28)33-23-3-1-2-21-22(23)10-11-24(21)32-19-7-4-16(5-8-19)25-13-26(30)29-34(25)31;1-38(31,32)13-3-12-33-25-11-10-19(15-27-25)36-21-5-2-4-20-22(16-34-26(20)21)35-18-8-6-17(7-9-18)23-14-24(29)28-37(23)30;1-28-22-11-16(9-10-24-22)31-18-4-2-3-17-19(13-29-23(17)18)30-15-7-5-14(6-8-15)20-12-21(26)25-32(20)27;1-14-18(6-3-11-24-14)30-19-5-2-4-17-20(13-28-23(17)19)29-16-9-7-15(8-10-16)21-12-22(26)25-31(21)27/h4,6-11,14-16,25H,5,12-13,17H2,1-3H3,(H,30,31);3-11,14-15,22,31H,12-13,16H2,1-2H3,(H,29,30);1-9,12-13,24H,10-11H2,(H,29,30);2,4-11,14-15,22H,3,12-13,16H2,1H3,(H,28,29);2-12,19H,13H2,1H3,(H,25,26);2-12,20H,13H2,1H3,(H,25,26)/t;22-,37?;24-,34?;22-,37?;19-,32?;20-,31?/m.11111/s1.
What are the key properties of 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 2999.33 g/mol, XLogP of 23.61, 44 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[7-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;4-[[(1R)-1-[4-(1,3-dioxo-1,2-thiazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzene-1,2-dicarbonitrile;5-[4-[[(3S)-7-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methoxy-4-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[(2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one;5-[4-[[(3S)-7-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 159718121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).