(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-[[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

C78H60F3NO13S3 — CID 161016075

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-[[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
SMILESCC(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/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/h4-16,28H,1-3H3,(H,29,30);2-15,28H,1H3,(H,29,30);2-13,29H,1H3,(H,30,31)/b13-6+;12-7+;11-4+
InChIKeyTXSZCVBDEURCMH-CSCYVISISA-N
MW1372.53 g/mol
LogP21.37
Rot. Bonds18

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-[[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-[[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 161016075) has the molecular formula C78H60F3NO13S3 and a molecular weight of 1372.53 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-[[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-[[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 CID161016075
Molecular FormulaC78H60F3NO13S3
Molecular Weight1372.53 g/mol
Exact Mass1371.32
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-[[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
SMILESCC(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/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/h4-16,28H,1-3H3,(H,29,30);2-15,28H,1H3,(H,29,30);2-13,29H,1H3,(H,30,31)/b13-6+;12-7+;11-4+
InChIKeyTXSZCVBDEURCMH-CSCYVISISA-N
XLogP21.37
TPSA214.44 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001372.53
LogP ≤ 521.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[[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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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-[[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-[[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 161016075) 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-[[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-[[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-[[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 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-[[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 TXSZCVBDEURCMH-CSCYVISISA-N. The full InChI is InChI=1S/C27H24O5S.C26H19NO4S.C25H17F3O4S/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/h4-16,28H,1-3H3,(H,29,30);2-15,28H,1H3,(H,29,30);2-13,29H,1H3,(H,30,31)/b13-6+;12-7+;11-4+.
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-[[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-[[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 1372.53 g/mol, XLogP of 21.37, 18 rotatable bonds, 6 hydrogen bond donors, and 14 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-[[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 161016075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).