(E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C100H74F5NO17S4 — CID 160790647

IUPAC(E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)n1.Cc1c(F)cccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3CC(F)(F)F)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3C3CCC3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C27H22O4S.C25H16F4O4S.C24H17FO4S.C24H19NO5S/c28-19-11-14-23-24(16-19)32-27(22-7-2-1-6-21(22)18-4-3-5-18)26(23)31-20-12-8-17(9-13-20)10-15-25(29)30;26-16-4-8-19(15(11-16)13-25(27,28)29)24-23(20-9-5-17(30)12-21(20)34-24)33-18-6-1-14(2-7-18)3-10-22(31)32;1-14-18(3-2-4-20(14)25)24-23(19-11-8-16(26)13-21(19)30-24)29-17-9-5-15(6-10-17)7-12-22(27)28;1-14-18(10-11-21(25-14)29-2)24-23(19-9-6-16(26)13-20(19)31-24)30-17-7-3-15(4-8-17)5-12-22(27)28/h1-2,6-16,18,28H,3-5H2,(H,29,30);1-12,30H,13H2,(H,31,32);2-13,26H,1H3,(H,27,28);3-13,26H,1-2H3,(H,27,28)/b15-10+;10-3+;12-7+;12-5+
InChIKeySBTZDELOUMFNBZ-UMBOGMPUSA-N
MW1784.94 g/mol
LogP27.33
Rot. Bonds23

About (E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 160790647) has the molecular formula C100H74F5NO17S4 and a molecular weight of 1784.94 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID160790647
Molecular FormulaC100H74F5NO17S4
Molecular Weight1784.94 g/mol
Exact Mass1783.38
IUPAC Name(E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)n1.Cc1c(F)cccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3CC(F)(F)F)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3C3CCC3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C27H22O4S.C25H16F4O4S.C24H17FO4S.C24H19NO5S/c28-19-11-14-23-24(16-19)32-27(22-7-2-1-6-21(22)18-4-3-5-18)26(23)31-20-12-8-17(9-13-20)10-15-25(29)30;26-16-4-8-19(15(11-16)13-25(27,28)29)24-23(20-9-5-17(30)12-21(20)34-24)33-18-6-1-14(2-7-18)3-10-22(31)32;1-14-18(3-2-4-20(14)25)24-23(19-11-8-16(26)13-21(19)30-24)29-17-9-5-15(6-10-17)7-12-22(27)28;1-14-18(10-11-21(25-14)29-2)24-23(19-9-6-16(26)13-20(19)31-24)30-17-7-3-15(4-8-17)5-12-22(27)28/h1-2,6-16,18,28H,3-5H2,(H,29,30);1-12,30H,13H2,(H,31,32);2-13,26H,1H3,(H,27,28);3-13,26H,1-2H3,(H,27,28)/b15-10+;10-3+;12-7+;12-5+
InChIKeySBTZDELOUMFNBZ-UMBOGMPUSA-N
XLogP27.33
TPSA289.16 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001784.94
LogP ≤ 527.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 160790647) is (E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)n1.Cc1c(F)cccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3CC(F)(F)F)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3C3CCC3)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is SBTZDELOUMFNBZ-UMBOGMPUSA-N. The full InChI is InChI=1S/C27H22O4S.C25H16F4O4S.C24H17FO4S.C24H19NO5S/c28-19-11-14-23-24(16-19)32-27(22-7-2-1-6-21(22)18-4-3-5-18)26(23)31-20-12-8-17(9-13-20)10-15-25(29)30;26-16-4-8-19(15(11-16)13-25(27,28)29)24-23(20-9-5-17(30)12-21(20)34-24)33-18-6-1-14(2-7-18)3-10-22(31)32;1-14-18(3-2-4-20(14)25)24-23(19-11-8-16(26)13-21(19)30-24)29-17-9-5-15(6-10-17)7-12-22(27)28;1-14-18(10-11-21(25-14)29-2)24-23(19-9-6-16(26)13-20(19)31-24)30-17-7-3-15(4-8-17)5-12-22(27)28/h1-2,6-16,18,28H,3-5H2,(H,29,30);1-12,30H,13H2,(H,31,32);2-13,26H,1H3,(H,27,28);3-13,26H,1-2H3,(H,27,28)/b15-10+;10-3+;12-7+;12-5+.
What are the key properties of (E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(2-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 1784.94 g/mol, XLogP of 27.33, 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-cyclobutylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(3-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 160790647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).