(E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C99H72N2O19S4 — CID 162214347

IUPAC(E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(=O)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.CC(C)(C)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)cc1.N#Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3[N+](=O)[O-])sc3cc(O)ccc23)cc1
InChIInChI=1S/C27H24O4S.C25H18O5S.C24H15NO4S.C23H15NO6S/c1-27(2,3)19-9-7-18(8-10-19)26-25(22-14-11-20(28)16-23(22)32-26)31-21-12-4-17(5-13-21)6-15-24(29)30;1-15(26)19-4-2-3-5-20(19)25-24(21-12-9-17(27)14-22(21)31-25)30-18-10-6-16(7-11-18)8-13-23(28)29;25-14-16-3-1-2-4-19(16)24-23(20-11-8-17(26)13-21(20)30-24)29-18-9-5-15(6-10-18)7-12-22(27)28;25-15-8-11-18-20(13-15)31-23(17-3-1-2-4-19(17)24(28)29)22(18)30-16-9-5-14(6-10-16)7-12-21(26)27/h4-16,28H,1-3H3,(H,29,30);2-14,27H,1H3,(H,28,29);1-13,26H,(H,27,28);1-13,25H,(H,26,27)/b15-6+;13-8+;2*12-7+
InChIKeyZTGPHUKIGXBKCF-FJQJPWIGSA-N
MW1721.93 g/mol
LogP25.94
Rot. Bonds22

About (E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 162214347) has the molecular formula C99H72N2O19S4 and a molecular weight of 1721.93 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID162214347
Molecular FormulaC99H72N2O19S4
Molecular Weight1721.93 g/mol
Exact Mass1720.36
IUPAC Name(E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(=O)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.CC(C)(C)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)cc1.N#Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3[N+](=O)[O-])sc3cc(O)ccc23)cc1
InChIInChI=1S/C27H24O4S.C25H18O5S.C24H15NO4S.C23H15NO6S/c1-27(2,3)19-9-7-18(8-10-19)26-25(22-14-11-20(28)16-23(22)32-26)31-21-12-4-17(5-13-21)6-15-24(29)30;1-15(26)19-4-2-3-5-20(19)25-24(21-12-9-17(27)14-22(21)31-25)30-18-10-6-16(7-11-18)8-13-23(28)29;25-14-16-3-1-2-4-19(16)24-23(20-11-8-17(26)13-21(20)30-24)29-18-9-5-15(6-10-18)7-12-22(27)28;25-15-8-11-18-20(13-15)31-23(17-3-1-2-4-19(17)24(28)29)22(18)30-16-9-5-14(6-10-16)7-12-21(26)27/h4-16,28H,1-3H3,(H,29,30);2-14,27H,1H3,(H,28,29);1-13,26H,(H,27,28);1-13,25H,(H,26,27)/b15-6+;13-8+;2*12-7+
InChIKeyZTGPHUKIGXBKCF-FJQJPWIGSA-N
XLogP25.94
TPSA351.04 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001721.93
LogP ≤ 525.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322700
(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 77105904
(E)-3-[4-[[2-[2-(1,1-difluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-4-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one;(E)-4-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 158643200
(E)-3-[4-[[2-[2-(1-fluoro-2-methylprop-2-enyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 134288096
(E)-3-[4-[[2-[2-(fluoromethoxy)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118585686
(E)-3-[4-[[2-(3-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322698
(E)-4-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 90372224
3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoic acid
CID 123281381
(E)-3-[4-[[6-hydroxy-2-(4-methoxy-2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118574954
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 162214347) is (E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is CC(=O)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.CC(C)(C)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)cc1.N#Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3[N+](=O)[O-])sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is ZTGPHUKIGXBKCF-FJQJPWIGSA-N. The full InChI is InChI=1S/C27H24O4S.C25H18O5S.C24H15NO4S.C23H15NO6S/c1-27(2,3)19-9-7-18(8-10-19)26-25(22-14-11-20(28)16-23(22)32-26)31-21-12-4-17(5-13-21)6-15-24(29)30;1-15(26)19-4-2-3-5-20(19)25-24(21-12-9-17(27)14-22(21)31-25)30-18-10-6-16(7-11-18)8-13-23(28)29;25-14-16-3-1-2-4-19(16)24-23(20-11-8-17(26)13-21(20)30-24)29-18-9-5-15(6-10-18)7-12-22(27)28;25-15-8-11-18-20(13-15)31-23(17-3-1-2-4-19(17)24(28)29)22(18)30-16-9-5-14(6-10-16)7-12-21(26)27/h4-16,28H,1-3H3,(H,29,30);2-14,27H,1H3,(H,28,29);1-13,26H,(H,27,28);1-13,25H,(H,26,27)/b15-6+;13-8+;2*12-7+.
What are the key properties of (E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 1721.93 g/mol, XLogP of 25.94, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(2-acetylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(4-tert-butylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-(2-cyanophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-nitrophenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 162214347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).