(E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid

C25H21NO4S — CID 90372174

IUPAC(E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)nc1
InChIInChI=1S/C25H21NO4S/c1-15(2)19-5-3-4-6-20(19)25-24(21-11-9-17(27)13-22(21)31-25)30-18-10-7-16(26-14-18)8-12-23(28)29/h3-15,27H,1-2H3,(H,28,29)/b12-8+
InChIKeyUGEUBPQOTSNAQN-XYOKQWHBSA-N
MW431.51 g/mol
LogP6.68
Rot. Bonds6

About (E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid

(E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 90372174) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is (E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID90372174
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name(E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)nc1
InChIInChI=1S/C25H21NO4S/c1-15(2)19-5-3-4-6-20(19)25-24(21-11-9-17(27)13-22(21)31-25)30-18-10-7-16(26-14-18)8-12-23(28)29/h3-15,27H,1-2H3,(H,28,29)/b12-8+
InChIKeyUGEUBPQOTSNAQN-XYOKQWHBSA-N
XLogP6.68
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.68
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid (CID 90372174) is (E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid is CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)nc1.
What is the InChIKey of (E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is UGEUBPQOTSNAQN-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-15(2)19-5-3-4-6-20(19)25-24(21-11-9-17(27)13-22(21)31-25)30-18-10-7-16(26-14-18)8-12-23(28)29/h3-15,27H,1-2H3,(H,28,29)/b12-8+.
What are the key properties of (E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 431.51 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 90372174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).