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

C40H28O8S5 — CID 71231222

About 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

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 (PubChem CID 71231222) has the molecular formula C40H28O8S5 and a molecular weight of 796.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 71231222
• Molecular Formula: C40H28O8S5
• Molecular Weight: 796.99 g/mol
• Exact Mass: 796.04
• IUPAC Name: 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
• SMILES: O=C(O)CCc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)cc2CCC(=O)O)s1
• InChI: InChI=1S/C40H28O8S5/c41-35(42)17-9-25-19-33(29-13-11-27(49-29)21-1-5-23(6-2-21)39(45)46)52-37(25)31-15-16-32(51-31)38-26(10-18-36(43)44)20-34(53-38)30-14-12-28(50-30)22-3-7-24(8-4-22)40(47)48/h1-8,11-16,19-20H,9-10,17-18H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
• InChIKey: UQZPHQVKSBSZBB-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.99
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)CCc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)cc2CCC(=O)O)s1.

What is the InChIKey of 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?

The InChIKey is UQZPHQVKSBSZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28O8S5/c41-35(42)17-9-25-19-33(29-13-11-27(49-29)21-1-5-23(6-2-21)39(45)46)52-37(25)31-15-16-32(51-31)38-26(10-18-36(43)44)20-34(53-38)30-14-12-28(50-30)22-3-7-24(8-4-22)40(47)48/h1-8,11-16,19-20H,9-10,17-18H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48).

What are the key properties of 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?

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 has a molecular weight of 796.99 g/mol, XLogP of 11.43, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 71231222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).