4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid

C26H20O2S2 — CID 58174933

IUPAC4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid
SMILESCc1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(C(=O)O)cc4)s3)s2)cc1
InChIInChI=1S/C26H20O2S2/c1-18-2-4-19(5-3-18)8-12-22-14-16-24(29-22)25-17-15-23(30-25)13-9-20-6-10-21(11-7-20)26(27)28/h2-17H,1H3,(H,27,28)/b12-8+,13-9+
InChIKeyGIWITZKTFIESPB-QHKWOANTSA-N
MW428.58 g/mol
LogP7.82
Rot. Bonds6

About 4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid

4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid (PubChem CID 58174933) has the molecular formula C26H20O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid
PubChem CID58174933
Molecular FormulaC26H20O2S2
Molecular Weight428.58 g/mol
Exact Mass428.09
IUPAC Name4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid
SMILESCc1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(C(=O)O)cc4)s3)s2)cc1
InChIInChI=1S/C26H20O2S2/c1-18-2-4-19(5-3-18)8-12-22-14-16-24(29-22)25-17-15-23(30-25)13-9-20-6-10-21(11-7-20)26(27)28/h2-17H,1H3,(H,27,28)/b12-8+,13-9+
InChIKeyGIWITZKTFIESPB-QHKWOANTSA-N
XLogP7.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid (CID 58174933) is 4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid is Cc1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(C(=O)O)cc4)s3)s2)cc1.
What is the InChIKey of 4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid?
The InChIKey is GIWITZKTFIESPB-QHKWOANTSA-N. The full InChI is InChI=1S/C26H20O2S2/c1-18-2-4-19(5-3-18)8-12-22-14-16-24(29-22)25-17-15-23(30-25)13-9-20-6-10-21(11-7-20)26(27)28/h2-17H,1H3,(H,27,28)/b12-8+,13-9+.
What are the key properties of 4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid has a molecular weight of 428.58 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 58174933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).