(E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid

C95H69F2NO18S4 — CID 157291289

IUPAC(E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid
SMILESCCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.Cc1c(O)cccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(C(F)F)cc3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cn1
InChIInChI=1S/C25H20O4S.C24H16F2O4S.C24H18O5S.C22H15NO5S/c1-2-17-5-3-4-6-20(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;25-24(26)16-6-4-15(5-7-16)23-22(19-11-8-17(27)13-20(19)31-23)30-18-9-1-14(2-10-18)3-12-21(28)29;1-14-18(3-2-4-20(14)26)24-23(19-11-8-16(25)13-21(19)30-24)29-17-9-5-15(6-10-17)7-12-22(27)28;24-15-5-1-13(2-6-15)22-21(18-9-7-16(25)11-19(18)29-22)28-17-8-3-14(23-12-17)4-10-20(26)27/h3-15,26H,2H2,1H3,(H,27,28);1-13,24,27H,(H,28,29);2-13,25-26H,1H3,(H,27,28);1-12,24-25H,(H,26,27)/b14-9+;12-3+;12-7+;10-4+
InChIKeyBAVGGJXMRWIIFM-VFOCWDFSSA-N
MW1678.85 g/mol
LogP25.27
Rot. Bonds22

About (E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid

(E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 157291289) has the molecular formula C95H69F2NO18S4 and a molecular weight of 1678.85 g/mol. Its IUPAC name is (E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID157291289
Molecular FormulaC95H69F2NO18S4
Molecular Weight1678.85 g/mol
Exact Mass1677.34
IUPAC Name(E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid
SMILESCCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.Cc1c(O)cccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(C(F)F)cc3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cn1
InChIInChI=1S/C25H20O4S.C24H16F2O4S.C24H18O5S.C22H15NO5S/c1-2-17-5-3-4-6-20(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;25-24(26)16-6-4-15(5-7-16)23-22(19-11-8-17(27)13-20(19)31-23)30-18-9-1-14(2-10-18)3-12-21(28)29;1-14-18(3-2-4-20(14)26)24-23(19-11-8-16(25)13-21(19)30-24)29-17-9-5-15(6-10-17)7-12-22(27)28;24-15-5-1-13(2-6-15)22-21(18-9-7-16(25)11-19(18)29-22)28-17-8-3-14(23-12-17)4-10-20(26)27/h3-15,26H,2H2,1H3,(H,27,28);1-13,24,27H,(H,28,29);2-13,25-26H,1H3,(H,27,28);1-12,24-25H,(H,26,27)/b14-9+;12-3+;12-7+;10-4+
InChIKeyBAVGGJXMRWIIFM-VFOCWDFSSA-N
XLogP25.27
TPSA320.39 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001678.85
LogP ≤ 525.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]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-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid (CID 157291289) is (E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid is CCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.Cc1c(O)cccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(C(F)F)cc3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cn1.
What is the InChIKey of (E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is BAVGGJXMRWIIFM-VFOCWDFSSA-N. The full InChI is InChI=1S/C25H20O4S.C24H16F2O4S.C24H18O5S.C22H15NO5S/c1-2-17-5-3-4-6-20(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;25-24(26)16-6-4-15(5-7-16)23-22(19-11-8-17(27)13-20(19)31-23)30-18-9-1-14(2-10-18)3-12-21(28)29;1-14-18(3-2-4-20(14)26)24-23(19-11-8-16(25)13-21(19)30-24)29-17-9-5-15(6-10-17)7-12-22(27)28;24-15-5-1-13(2-6-15)22-21(18-9-7-16(25)11-19(18)29-22)28-17-8-3-14(23-12-17)4-10-20(26)27/h3-15,26H,2H2,1H3,(H,27,28);1-13,24,27H,(H,28,29);2-13,25-26H,1H3,(H,27,28);1-12,24-25H,(H,26,27)/b14-9+;12-3+;12-7+;10-4+.
What are the key properties of (E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 1678.85 g/mol, XLogP of 25.27, 22 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[4-(difluoromethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-hydroxy-2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 157291289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).