5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-isocyanothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid

C22H13NO6S4 — CID 155642691

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

5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-isocyanothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 155642691) has the molecular formula C22H13NO6S4 and a molecular weight of 515.62 g/mol. Its IUPAC name is 5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-isocyanothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-isocyanothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
• PubChem CID: 155642691
• Molecular Formula: C22H13NO6S4
• Molecular Weight: 515.62 g/mol
• Exact Mass: 514.96
• IUPAC Name: 5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-isocyanothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
• SMILES: [C-]#[N+]c1cc(CC(=O)O)c(-c2ccc(-c3sc(-c4ccc(C(=O)O)s4)cc3CC(=O)O)s2)s1
• InChI: InChI=1S/C22H13NO6S4/c1-23-17-7-11(9-19(26)27)21(33-17)14-4-3-13(31-14)20-10(8-18(24)25)6-16(32-20)12-2-5-15(30-12)22(28)29/h2-7H,8-9H2,(H,24,25)(H,26,27)(H,28,29)
• InChIKey: HHPJYGSIZNMVOJ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 116.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-isocyanothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid (CID 155642691) is 5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-isocyanothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-isocyanothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid is [C-]#[N+]c1cc(CC(=O)O)c(-c2ccc(-c3sc(-c4ccc(C(=O)O)s4)cc3CC(=O)O)s2)s1.

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

The InChIKey is HHPJYGSIZNMVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO6S4/c1-23-17-7-11(9-19(26)27)21(33-17)14-4-3-13(31-14)20-10(8-18(24)25)6-16(32-20)12-2-5-15(30-12)22(28)29/h2-7H,8-9H2,(H,24,25)(H,26,27)(H,28,29).

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

5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-isocyanothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 515.62 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(carboxymethyl)-5-[5-[3-(carboxymethyl)-5-isocyanothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 155642691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).