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

C26H19NO4S — CID 90372440

IUPAC(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCn1ccc2c(-c3sc4cc(O)ccc4c3Oc3ccc(/C=C/C(=O)O)cc3)cccc21
InChIInChI=1S/C26H19NO4S/c1-27-14-13-19-20(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/h2-15,28H,1H3,(H,29,30)/b12-7+
InChIKeyIPQSHFZSJVLUNZ-KPKJPENVSA-N
MW441.51 g/mol
LogP6.66
Rot. Bonds5

About (E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-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 90372440) has the molecular formula C26H19NO4S and a molecular weight of 441.51 g/mol. Its IUPAC name is (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-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID90372440
Molecular FormulaC26H19NO4S
Molecular Weight441.51 g/mol
Exact Mass441.10
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCn1ccc2c(-c3sc4cc(O)ccc4c3Oc3ccc(/C=C/C(=O)O)cc3)cccc21
InChIInChI=1S/C26H19NO4S/c1-27-14-13-19-20(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/h2-15,28H,1H3,(H,29,30)/b12-7+
InChIKeyIPQSHFZSJVLUNZ-KPKJPENVSA-N
XLogP6.66
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.66
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-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-(4-((6-hydroxy-2-(2-methylpyridin-3-yl)benzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372433
7-[[6-Hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carboxylic acid
CID 129224052
(E)-3-(5-((6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)oxy)pyridin-2-yl)acrylic acid
CID 136213601
(E)-3-(4-((6-hydroxy-2-(6-methoxy-2-methylpyridin-3-yl)benzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372173
(E)-3-(5-((6-hydroxy-2-(2-isopropylphenyl)benzo [b]thiophen-3-yl)oxy)pyridin-2-yl)acrylic acid
CID 90372174
(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)pyridin-3-yl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 140900253
(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-[[2-(2-ethynylphenyl)-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 160533926
(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
(E)-3-[4-[[7-fluoro-6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[2-[5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 161524373
5-[[6-[1-(Cyclohexylmethyl)indol-6-yl]oxyindol-1-yl]methyl]thiophene-2-carboxylic acid
CID 178327590
[4-[2-[9-[(E)-2-(5-methylthiophen-2-yl)ethenyl]carbazol-3-yl]ethenyl]phenyl] prop-2-enoate
CID 57596668
6-(7-Methoxyquinolin-4-yl)oxy-2-methyl-1-benzothiophene-3-carboxylic acid
CID 57613280

Frequently Asked Questions

What is the IUPAC name of (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-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 90372440) is (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-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cn1ccc2c(-c3sc4cc(O)ccc4c3Oc3ccc(/C=C/C(=O)O)cc3)cccc21.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is IPQSHFZSJVLUNZ-KPKJPENVSA-N. The full InChI is InChI=1S/C26H19NO4S/c1-27-14-13-19-20(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/h2-15,28H,1H3,(H,29,30)/b12-7+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(1-methylindol-4-yl)-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 441.51 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 90372440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).