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

C24H16O6S — CID 129205502

IUPAC(E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H16O6S/c25-16-6-4-15(5-7-16)22(29)24-23(19-11-8-17(26)13-20(19)31-24)30-18-9-1-14(2-10-18)3-12-21(27)28/h1-13,25-26H,(H,27,28)/b12-3+
InChIKeyLVBDXFSKZPCBOY-KGVSQERTSA-N
MW432.45 g/mol
LogP5.43
Rot. Bonds6

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

(E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 129205502) has the molecular formula C24H16O6S and a molecular weight of 432.45 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID129205502
Molecular FormulaC24H16O6S
Molecular Weight432.45 g/mol
Exact Mass432.07
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H16O6S/c25-16-6-4-15(5-7-16)22(29)24-23(19-11-8-17(26)13-20(19)31-24)30-18-9-1-14(2-10-18)3-12-21(27)28/h1-13,25-26H,(H,27,28)/b12-3+
InChIKeyLVBDXFSKZPCBOY-KGVSQERTSA-N
XLogP5.43
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 129205502) is (E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(O)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is LVBDXFSKZPCBOY-KGVSQERTSA-N. The full InChI is InChI=1S/C24H16O6S/c25-16-6-4-15(5-7-16)22(29)24-23(19-11-8-17(26)13-20(19)31-24)30-18-9-1-14(2-10-18)3-12-21(27)28/h1-13,25-26H,(H,27,28)/b12-3+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 432.45 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129205502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).