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

C23H17NO4S — CID 90372433

IUPAC(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C23H17NO4S/c1-14-18(3-2-12-24-14)23-22(19-10-7-16(25)13-20(19)29-23)28-17-8-4-15(5-9-17)6-11-21(26)27/h2-13,25H,1H3,(H,26,27)/b11-6+
InChIKeyNTEQIAUIPMYBNN-IZZDOVSWSA-N
MW403.46 g/mol
LogP5.87
Rot. Bonds5

About (E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-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 (PubChem CID 90372433) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID90372433
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C23H17NO4S/c1-14-18(3-2-12-24-14)23-22(19-10-7-16(25)13-20(19)29-23)28-17-8-4-15(5-9-17)6-11-21(26)27/h2-13,25H,1H3,(H,26,27)/b11-6+
InChIKeyNTEQIAUIPMYBNN-IZZDOVSWSA-N
XLogP5.87
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.87
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-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 90372433) is (E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is NTEQIAUIPMYBNN-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H17NO4S/c1-14-18(3-2-12-24-14)23-22(19-10-7-16(25)13-20(19)29-23)28-17-8-4-15(5-9-17)6-11-21(26)27/h2-13,25H,1H3,(H,26,27)/b11-6+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-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 has a molecular weight of 403.46 g/mol, XLogP of 5.87, 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-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90372433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).