(E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C26H20O5S — CID 129205492

IUPAC(E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)c1
InChIInChI=1S/C26H20O5S/c1-15-3-10-20(16(2)13-15)24(30)26-25(21-11-7-18(27)14-22(21)32-26)31-19-8-4-17(5-9-19)6-12-23(28)29/h3-14,27H,1-2H3,(H,28,29)/b12-6+
InChIKeyGTHFOYIZMMEGBT-WUXMJOGZSA-N
MW444.51 g/mol
LogP6.34
Rot. Bonds6

About (E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 129205492) has the molecular formula C26H20O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID129205492
Molecular FormulaC26H20O5S
Molecular Weight444.51 g/mol
Exact Mass444.10
IUPAC Name(E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)c1
InChIInChI=1S/C26H20O5S/c1-15-3-10-20(16(2)13-15)24(30)26-25(21-11-7-18(27)14-22(21)32-26)31-19-8-4-17(5-9-19)6-12-23(28)29/h3-14,27H,1-2H3,(H,28,29)/b12-6+
InChIKeyGTHFOYIZMMEGBT-WUXMJOGZSA-N
XLogP6.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

Lsz-102
CID 118574930
Rintodestrant
CID 129205616
(E)-3-(4-((6-hydroxy-2-(2-isopropylphenyl)benzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 77105904
(E)-3-(4-((6-hydroxy-2-(2-(trifluoromethyl)-phenyl)benzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78321756
(E)-3-(4-((2-(2-(tert-butyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78322381
(E)-3-(4-((2-(2-ethylphenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78323328
(E)-3-(4-((2-(4-fluoro-2-(trifluoromethyl)phenyl)-6-hydroxybenzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 78323657
(E)-3-(4-((2-(2-(1,1-difluoroethyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372168
(E)-3-(4-((2-(2-(1-fluoroethyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372437
(E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205485
(E)-3-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205486
(E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205487

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 129205492) is (E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1ccc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)c1.
What is the InChIKey of (E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is GTHFOYIZMMEGBT-WUXMJOGZSA-N. The full InChI is InChI=1S/C26H20O5S/c1-15-3-10-20(16(2)13-15)24(30)26-25(21-11-7-18(27)14-22(21)32-26)31-19-8-4-17(5-9-19)6-12-23(28)29/h3-14,27H,1-2H3,(H,28,29)/b12-6+.
What are the key properties of (E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 444.51 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129205492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).