1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid

C31H20Cl4N6O7S4 — CID 86298178

About 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid

1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid (PubChem CID 86298178) has the molecular formula C31H20Cl4N6O7S4 and a molecular weight of 858.62 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid
• PubChem CID: 86298178
• Molecular Formula: C31H20Cl4N6O7S4
• Molecular Weight: 858.62 g/mol
• Exact Mass: 855.90
• IUPAC Name: 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid
• SMILES: O=C(Nc1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1cc(S(=O)(=O)O)sc1-2)Nc1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1cc(S(=O)(=O)O)sc1-2
• InChI: InChI=1S/C31H20Cl4N6O7S4/c32-15-3-7-21(19(34)11-15)40-25-17(5-1-13-9-23(49-27(13)25)51(43,44)45)29(38-40)36-31(42)37-30-18-6-2-14-10-24(52(46,47)48)50-28(14)26(18)41(39-30)22-8-4-16(33)12-20(22)35/h3-4,7-12H,1-2,5-6H2,(H,43,44,45)(H,46,47,48)(H2,36,37,38,39,42)
• InChIKey: WTLPHEUCKNZXIH-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 185.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.62
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?

The IUPAC name of 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid (CID 86298178) is 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?

The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid is O=C(Nc1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1cc(S(=O)(=O)O)sc1-2)Nc1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1cc(S(=O)(=O)O)sc1-2.

What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?

The InChIKey is WTLPHEUCKNZXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Cl4N6O7S4/c32-15-3-7-21(19(34)11-15)40-25-17(5-1-13-9-23(49-27(13)25)51(43,44)45)29(38-40)36-31(42)37-30-18-6-2-14-10-24(52(46,47)48)50-28(14)26(18)41(39-30)22-8-4-16(33)12-20(22)35/h3-4,7-12H,1-2,5-6H2,(H,43,44,45)(H,46,47,48)(H2,36,37,38,39,42).

What are the key properties of 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?

1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid has a molecular weight of 858.62 g/mol, XLogP of 8.46, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-3-[[1-(2,4-dichlorophenyl)-7-sulfo-4,5-dihydrothieno[3,2-g]indazol-3-yl]carbamoylamino]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid is sourced from PubChem (CID 86298178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).