(E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C103H76F3NO17S4 — CID 160533926

IUPAC(E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESC#Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C(C)C)c1.Cn1ccc2c(-c3sc4cc(O)ccc4c3Oc3ccc(/C=C/C(=O)O)cc3)cccc21
InChIInChI=1S/C27H24O5S.C26H19NO4S.C25H17F3O4S.C25H16O4S/c1-16(2)23-15-20(31-3)10-12-21(23)27-26(22-11-7-18(28)14-24(22)33-27)32-19-8-4-17(5-9-19)6-13-25(29)30;1-27-14-13-19-20(3-2-4-22(19)27)26-25(21-11-8-17(28)15-23(21)32-26)31-18-9-5-16(6-10-18)7-12-24(29)30;1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31;1-2-17-5-3-4-6-20(17)25-24(21-13-10-18(26)15-22(21)30-25)29-19-11-7-16(8-12-19)9-14-23(27)28/h4-16,28H,1-3H3,(H,29,30);2-15,28H,1H3,(H,29,30);2-13,29H,1H3,(H,30,31);1,3-15,26H,(H,27,28)/b13-6+;12-7+;11-4+;14-9+
InChIKeyQVXGWWQWWLBJGB-BLAAVDLYSA-N
MW1784.99 g/mol
LogP27.51
Rot. Bonds23

About (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 160533926) has the molecular formula C103H76F3NO17S4 and a molecular weight of 1784.99 g/mol. Its IUPAC name is (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID160533926
Molecular FormulaC103H76F3NO17S4
Molecular Weight1784.99 g/mol
Exact Mass1783.39
IUPAC Name(E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESC#Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C(C)C)c1.Cn1ccc2c(-c3sc4cc(O)ccc4c3Oc3ccc(/C=C/C(=O)O)cc3)cccc21
InChIInChI=1S/C27H24O5S.C26H19NO4S.C25H17F3O4S.C25H16O4S/c1-16(2)23-15-20(31-3)10-12-21(23)27-26(22-11-7-18(28)14-24(22)33-27)32-19-8-4-17(5-9-19)6-13-25(29)30;1-27-14-13-19-20(3-2-4-22(19)27)26-25(21-11-8-17(28)15-23(21)32-26)31-18-9-5-16(6-10-18)7-12-24(29)30;1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31;1-2-17-5-3-4-6-20(17)25-24(21-13-10-18(26)15-22(21)30-25)29-19-11-7-16(8-12-19)9-14-23(27)28/h4-16,28H,1-3H3,(H,29,30);2-15,28H,1H3,(H,29,30);2-13,29H,1H3,(H,30,31);1,3-15,26H,(H,27,28)/b13-6+;12-7+;11-4+;14-9+
InChIKeyQVXGWWQWWLBJGB-BLAAVDLYSA-N
XLogP27.51
TPSA281.20 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001784.99
LogP ≤ 527.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

CID 90372440
CID 90372440
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CID 159304385
CID 159304385
CID 160790647
CID 160790647
CID 161016075
CID 161016075
CID 161475922
CID 161475922
CID 161524373
CID 161524373
CID 161633796
CID 161633796
CID 123858274
CID 123858274
CID 157171819
CID 157171819
CID 157291289
CID 157291289
CID 158335455
CID 158335455

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 160533926) is (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is C#Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C(C)C)c1.Cn1ccc2c(-c3sc4cc(O)ccc4c3Oc3ccc(/C=C/C(=O)O)cc3)cccc21.
What is the InChIKey of (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is QVXGWWQWWLBJGB-BLAAVDLYSA-N. The full InChI is InChI=1S/C27H24O5S.C26H19NO4S.C25H17F3O4S.C25H16O4S/c1-16(2)23-15-20(31-3)10-12-21(23)27-26(22-11-7-18(28)14-24(22)33-27)32-19-8-4-17(5-9-19)6-13-25(29)30;1-27-14-13-19-20(3-2-4-22(19)27)26-25(21-11-8-17(28)15-23(21)32-26)31-18-9-5-16(6-10-18)7-12-24(29)30;1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31;1-2-17-5-3-4-6-20(17)25-24(21-13-10-18(26)15-22(21)30-25)29-19-11-7-16(8-12-19)9-14-23(27)28/h4-16,28H,1-3H3,(H,29,30);2-15,28H,1H3,(H,29,30);2-13,29H,1H3,(H,30,31);1,3-15,26H,(H,27,28)/b13-6+;12-7+;11-4+;14-9+.
What are the key properties of (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 1784.99 g/mol, XLogP of 27.51, 23 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethynylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 160533926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).