(E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C25H17FO5S — CID 129205485

IUPAC(E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H17FO5S/c1-14-2-6-16(26)12-20(14)23(30)25-24(19-10-7-17(27)13-21(19)32-25)31-18-8-3-15(4-9-18)5-11-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-5+
InChIKeyMFCSFSFUOBFCQB-VZUCSPMQSA-N
MW448.47 g/mol
LogP6.18
Rot. Bonds6

About (E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 129205485) has the molecular formula C25H17FO5S and a molecular weight of 448.47 g/mol. Its IUPAC name is (E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID129205485
Molecular FormulaC25H17FO5S
Molecular Weight448.47 g/mol
Exact Mass448.08
IUPAC Name(E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H17FO5S/c1-14-2-6-16(26)12-20(14)23(30)25-24(19-10-7-17(27)13-21(19)32-25)31-18-8-3-15(4-9-18)5-11-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-5+
InChIKeyMFCSFSFUOBFCQB-VZUCSPMQSA-N
XLogP6.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 56.18
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-(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
(E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205492

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 129205485) is (E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is MFCSFSFUOBFCQB-VZUCSPMQSA-N. The full InChI is InChI=1S/C25H17FO5S/c1-14-2-6-16(26)12-20(14)23(30)25-24(19-10-7-17(27)13-21(19)32-25)31-18-8-3-15(4-9-18)5-11-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-5+.
What are the key properties of (E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 448.47 g/mol, XLogP of 6.18, 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-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129205485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).