[4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate

C32H24N4O4S3 — CID 87813326

About [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate

[4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate (PubChem CID 87813326) has the molecular formula C32H24N4O4S3 and a molecular weight of 624.77 g/mol. Its IUPAC name is [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate.

Molecular Properties

• Compound Name: [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate
• PubChem CID: 87813326
• Molecular Formula: C32H24N4O4S3
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.10
• IUPAC Name: [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate
• SMILES: Cc1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccs3)cc2)cc1N(c1ccc(-c2cccnc2)cc1)c1nccs1
• InChI: InChI=1S/C32H24N4O4S3/c1-22-6-11-26(35-31(37)24-9-14-28(15-10-24)40-43(38,39)30-5-3-18-41-30)20-29(22)36(32-34-17-19-42-32)27-12-7-23(8-13-27)25-4-2-16-33-21-25/h2-21H,1H3,(H,35,37)
• InChIKey: RLHPTULEVFKPHM-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate?

The IUPAC name of [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate (CID 87813326) is [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate.

What is the SMILES notation for [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate?

The canonical SMILES for [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate is Cc1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccs3)cc2)cc1N(c1ccc(-c2cccnc2)cc1)c1nccs1.

What is the InChIKey of [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate?

The InChIKey is RLHPTULEVFKPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O4S3/c1-22-6-11-26(35-31(37)24-9-14-28(15-10-24)40-43(38,39)30-5-3-18-41-30)20-29(22)36(32-34-17-19-42-32)27-12-7-23(8-13-27)25-4-2-16-33-21-25/h2-21H,1H3,(H,35,37).

What are the key properties of [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate?

[4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate has a molecular weight of 624.77 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate is sourced from PubChem (CID 87813326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).