4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid

C22H14O4S2 — CID 53472843

IUPAC4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)s2)cc1
InChIInChI=1S/C22H14O4S2/c23-21(24)15-5-1-13(2-6-15)17-9-11-19(27-17)20-12-10-18(28-20)14-3-7-16(8-4-14)22(25)26/h1-12H,(H,23,24)(H,25,26)
InChIKeyJRLUKOFXKNPOQQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP6.21
Rot. Bonds5

About 4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid

4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid (PubChem CID 53472843) has the molecular formula C22H14O4S2 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid
PubChem CID53472843
Molecular FormulaC22H14O4S2
Molecular Weight406.48 g/mol
Exact Mass406.03
IUPAC Name4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)s2)cc1
InChIInChI=1S/C22H14O4S2/c23-21(24)15-5-1-13(2-6-15)17-9-11-19(27-17)20-12-10-18(28-20)14-3-7-16(8-4-14)22(25)26/h1-12H,(H,23,24)(H,25,26)
InChIKeyJRLUKOFXKNPOQQ-UHFFFAOYSA-N
XLogP6.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(1-hydroxyethyl)thiophen-2-yl]benzoic acid
CID 142325467
4-[5-[4-(2-carboxyethyl)-5-[5-[3-(2-carboxyethyl)-5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]benzoic acid
CID 71231222
4-(5-ethylsulfonylthiophen-2-yl)benzoic acid
CID 59264655
2-(4-carboxyphenyl)-5-(sulfinatoamino)thiophene
CID 174531796
terephthalic acid
CID 160582437
4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid
CID 58256876
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 13351514
4-(1,2-thiazol-5-yl)benzoic acid
CID 53426798
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583
chromium;terephthalic acid
CID 87187082

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid (CID 53472843) is 4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)s2)cc1.
What is the InChIKey of 4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid?
The InChIKey is JRLUKOFXKNPOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4S2/c23-21(24)15-5-1-13(2-6-15)17-9-11-19(27-17)20-12-10-18(28-20)14-3-7-16(8-4-14)22(25)26/h1-12H,(H,23,24)(H,25,26).
What are the key properties of 4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid?
4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 53472843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).