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

C28H18O8S4 — CID 159365847

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

bis(carbon dioxide);5-[4-(carboxymethyl)-5-[3-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 159365847) has the molecular formula C28H18O8S4 and a molecular weight of 610.71 g/mol. Its IUPAC name is bis(carbon dioxide);5-[4-(carboxymethyl)-5-[3-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(carbon dioxide);5-[4-(carboxymethyl)-5-[3-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
• PubChem CID: 159365847
• Molecular Formula: C28H18O8S4
• Molecular Weight: 610.71 g/mol
• Exact Mass: 609.99
• IUPAC Name: bis(carbon dioxide);5-[4-(carboxymethyl)-5-[3-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
• SMILES: Cc1cc(-c2cccs2)sc1-c1cccc(-c2sc(-c3ccc(C(=O)O)s3)cc2CC(=O)O)c1.O=C=O.O=C=O
• InChI: InChI=1S/C26H18O4S4.2CO2/c1-14-10-21(18-6-3-9-31-18)33-24(14)15-4-2-5-16(11-15)25-17(13-23(27)28)12-22(34-25)19-7-8-20(32-19)26(29)30;2*2-1-3/h2-12H,13H2,1H3,(H,27,28)(H,29,30)
• InChIKey: LJCSCKAGADLSPG-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 142.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of bis(carbon dioxide);5-[4-(carboxymethyl)-5-[3-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid (CID 159365847) is bis(carbon dioxide);5-[4-(carboxymethyl)-5-[3-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid.

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

The canonical SMILES for bis(carbon dioxide);5-[4-(carboxymethyl)-5-[3-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid is Cc1cc(-c2cccs2)sc1-c1cccc(-c2sc(-c3ccc(C(=O)O)s3)cc2CC(=O)O)c1.O=C=O.O=C=O.

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

The InChIKey is LJCSCKAGADLSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O4S4.2CO2/c1-14-10-21(18-6-3-9-31-18)33-24(14)15-4-2-5-16(11-15)25-17(13-23(27)28)12-22(34-25)19-7-8-20(32-19)26(29)30;2*2-1-3/h2-12H,13H2,1H3,(H,27,28)(H,29,30);;.

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

bis(carbon dioxide);5-[4-(carboxymethyl)-5-[3-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 610.71 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);5-[4-(carboxymethyl)-5-[3-(3-methyl-5-thiophen-2-ylthiophen-2-yl)phenyl]thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 159365847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).