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

C24H16O5S — CID 129205488

IUPAC(E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H16O5S/c25-17-9-12-19-20(14-17)30-24(22(28)16-4-2-1-3-5-16)23(19)29-18-10-6-15(7-11-18)8-13-21(26)27/h1-14,25H,(H,26,27)/b13-8+
InChIKeyVWYAUTFQFSZKIE-MDWZMJQESA-N
MW416.45 g/mol
LogP5.73
Rot. Bonds6

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

(E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid (PubChem CID 129205488) has the molecular formula C24H16O5S and a molecular weight of 416.45 g/mol. Its IUPAC name is (E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid
PubChem CID129205488
Molecular FormulaC24H16O5S
Molecular Weight416.45 g/mol
Exact Mass416.07
IUPAC Name(E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H16O5S/c25-17-9-12-19-20(14-17)30-24(22(28)16-4-2-1-3-5-16)23(19)29-18-10-6-15(7-11-18)8-13-21(26)27/h1-14,25H,(H,26,27)/b13-8+
InChIKeyVWYAUTFQFSZKIE-MDWZMJQESA-N
XLogP5.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid (CID 129205488) is (E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
The InChIKey is VWYAUTFQFSZKIE-MDWZMJQESA-N. The full InChI is InChI=1S/C24H16O5S/c25-17-9-12-19-20(14-17)30-24(22(28)16-4-2-1-3-5-16)23(19)29-18-10-6-15(7-11-18)8-13-21(26)27/h1-14,25H,(H,26,27)/b13-8+.
What are the key properties of (E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid has a molecular weight of 416.45 g/mol, XLogP of 5.73, 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-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129205488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).