6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C28H25IN2O4S — CID 22785797

About 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22785797) has the molecular formula C28H25IN2O4S and a molecular weight of 612.49 g/mol. Its IUPAC name is 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 22785797
• Molecular Formula: C28H25IN2O4S
• Molecular Weight: 612.49 g/mol
• Exact Mass: 612.06
• IUPAC Name: 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: O=C(Nc1ccc(I)cc1)C(Sc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)c1ccccc1
• InChI: InChI=1S/C28H25IN2O4S/c29-19-10-12-20(13-11-19)31-27(33)25(18-6-2-1-3-7-18)36-22-16-14-21(15-17-22)30-26(32)23-8-4-5-9-24(23)28(34)35/h1-7,10-17,23-25H,8-9H2,(H,30,32)(H,31,33)(H,34,35)
• InChIKey: POKQVFNDCOGFGY-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.49
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 22785797) is 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(Nc1ccc(I)cc1)C(Sc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)c1ccccc1.

What is the InChIKey of 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is POKQVFNDCOGFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25IN2O4S/c29-19-10-12-20(13-11-19)31-27(33)25(18-6-2-1-3-7-18)36-22-16-14-21(15-17-22)30-26(32)23-8-4-5-9-24(23)28(34)35/h1-7,10-17,23-25H,8-9H2,(H,30,32)(H,31,33)(H,34,35).

What are the key properties of 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 612.49 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22785797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).