5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid

C26H18O4S4 — CID 90139378

About 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid

5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 90139378) has the molecular formula C26H18O4S4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
• PubChem CID: 90139378
• Molecular Formula: C26H18O4S4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.01
• IUPAC Name: 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
• SMILES: Cc1cc(-c2cccs2)sc1-c1ccc(-c2sc(-c3ccc(C(=O)O)s3)cc2CC(=O)O)cc1
• InChI: InChI=1S/C26H18O4S4/c1-14-11-21(18-3-2-10-31-18)33-24(14)15-4-6-16(7-5-15)25-17(13-23(27)28)12-22(34-25)19-8-9-20(32-19)26(29)30/h2-12H,13H2,1H3,(H,27,28)(H,29,30)
• InChIKey: QTARAWNGHXHQBI-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid (CID 90139378) is 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid is Cc1cc(-c2cccs2)sc1-c1ccc(-c2sc(-c3ccc(C(=O)O)s3)cc2CC(=O)O)cc1.

What is the InChIKey of 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?

The InChIKey is QTARAWNGHXHQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O4S4/c1-14-11-21(18-3-2-10-31-18)33-24(14)15-4-6-16(7-5-15)25-17(13-23(27)28)12-22(34-25)19-8-9-20(32-19)26(29)30/h2-12H,13H2,1H3,(H,27,28)(H,29,30).

What are the key properties of 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?

5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 522.69 g/mol, XLogP of 8.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(carboxymethyl)-5-[4-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90139378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).