3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid

C33H22N2O4S2 — CID 156685745

About 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid

3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid (PubChem CID 156685745) has the molecular formula C33H22N2O4S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid
• PubChem CID: 156685745
• Molecular Formula: C33H22N2O4S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.10
• IUPAC Name: 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid
• SMILES: [C-]#[N+]c1sccc1-c1c(-c2cccc(-c3cccc(C(=O)O)c3)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
• InChI: InChI=1S/C33H22N2O4S2/c1-21-13-15-26(16-14-21)41(38,39)35-29-12-4-3-11-27(29)30(28-17-18-40-32(28)34-2)31(35)24-9-5-7-22(19-24)23-8-6-10-25(20-23)33(36)37/h3-20H,1H3,(H,36,37)
• InChIKey: RECHFPBRUGJHRB-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid?

The IUPAC name of 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid (CID 156685745) is 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid.

What is the SMILES notation for 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid?

The canonical SMILES for 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid is [C-]#[N+]c1sccc1-c1c(-c2cccc(-c3cccc(C(=O)O)c3)c2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.

What is the InChIKey of 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid?

The InChIKey is RECHFPBRUGJHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O4S2/c1-21-13-15-26(16-14-21)41(38,39)35-29-12-4-3-11-27(29)30(28-17-18-40-32(28)34-2)31(35)24-9-5-7-22(19-24)23-8-6-10-25(20-23)33(36)37/h3-20H,1H3,(H,36,37).

What are the key properties of 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid?

3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid has a molecular weight of 574.68 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 156685745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).