5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid

C28H32N2O11S2 — CID 130433612

About 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid

5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid (PubChem CID 130433612) has the molecular formula C28H32N2O11S2 and a molecular weight of 636.70 g/mol. Its IUPAC name is 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid
• PubChem CID: 130433612
• Molecular Formula: C28H32N2O11S2
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.14
• IUPAC Name: 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid
• SMILES: COCCOCCN(CCCCCC(=O)ON1C(=O)CCC1=O)c1ccc2cc(-c3ccc(S(=O)(=O)O)s3)c(=O)oc2c1
• InChI: InChI=1S/C28H32N2O11S2/c1-38-15-16-39-14-13-29(12-4-2-3-5-26(33)41-30-24(31)9-10-25(30)32)20-7-6-19-17-21(28(34)40-22(19)18-20)23-8-11-27(42-23)43(35,36)37/h6-8,11,17-18H,2-5,9-10,12-16H2,1H3,(H,35,36,37)
• InChIKey: TZNOZNUBWQKTCP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 169.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid?

The IUPAC name of 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid (CID 130433612) is 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid.

What is the SMILES notation for 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid?

The canonical SMILES for 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid is COCCOCCN(CCCCCC(=O)ON1C(=O)CCC1=O)c1ccc2cc(-c3ccc(S(=O)(=O)O)s3)c(=O)oc2c1.

What is the InChIKey of 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid?

The InChIKey is TZNOZNUBWQKTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O11S2/c1-38-15-16-39-14-13-29(12-4-2-3-5-26(33)41-30-24(31)9-10-25(30)32)20-7-6-19-17-21(28(34)40-22(19)18-20)23-8-11-27(42-23)43(35,36)37/h6-8,11,17-18H,2-5,9-10,12-16H2,1H3,(H,35,36,37).

What are the key properties of 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid?

5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid has a molecular weight of 636.70 g/mol, XLogP of 3.41, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2-sulfonic acid is sourced from PubChem (CID 130433612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).