5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid

C27H29N3O11S3 — CID 130422551

About 5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid

5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid (PubChem CID 130422551) has the molecular formula C27H29N3O11S3 and a molecular weight of 667.74 g/mol. Its IUPAC name is 5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid.

Molecular Properties

• Compound Name: 5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid
• PubChem CID: 130422551
• Molecular Formula: C27H29N3O11S3
• Molecular Weight: 667.74 g/mol
• Exact Mass: 667.10
• IUPAC Name: 5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid
• SMILES: CC(CCCCCC(=O)NCCN1C(=O)C=CC1=O)Nc1ccc2cc(-c3sc(S(=O)(=O)O)cc3S(=O)(=O)O)c(=O)oc2c1
• InChI: InChI=1S/C27H29N3O11S3/c1-16(5-3-2-4-6-22(31)28-11-12-30-23(32)9-10-24(30)33)29-18-8-7-17-13-19(27(34)41-20(17)14-18)26-21(43(35,36)37)15-25(42-26)44(38,39)40/h7-10,13-16,29H,2-6,11-12H2,1H3,(H,28,31)(H,35,36,37)(H,38,39,40)
• InChIKey: RYHBSRFSFOBTGF-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 217.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.74
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?

The IUPAC name of 5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid (CID 130422551) is 5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid.

What is the SMILES notation for 5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?

The canonical SMILES for 5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid is CC(CCCCCC(=O)NCCN1C(=O)C=CC1=O)Nc1ccc2cc(-c3sc(S(=O)(=O)O)cc3S(=O)(=O)O)c(=O)oc2c1.

What is the InChIKey of 5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?

The InChIKey is RYHBSRFSFOBTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O11S3/c1-16(5-3-2-4-6-22(31)28-11-12-30-23(32)9-10-24(30)33)29-18-8-7-17-13-19(27(34)41-20(17)14-18)26-21(43(35,36)37)15-25(42-26)44(38,39)40/h7-10,13-16,29H,2-6,11-12H2,1H3,(H,28,31)(H,35,36,37)(H,38,39,40).

What are the key properties of 5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?

5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid has a molecular weight of 667.74 g/mol, XLogP of 2.81, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[[8-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-8-oxooctan-2-yl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid is sourced from PubChem (CID 130422551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).