2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide

C18H16FIN2O4S — CID 163796181

About 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide

2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide (PubChem CID 163796181) has the molecular formula C18H16FIN2O4S and a molecular weight of 502.31 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
• PubChem CID: 163796181
• Molecular Formula: C18H16FIN2O4S
• Molecular Weight: 502.31 g/mol
• Exact Mass: 501.99
• IUPAC Name: 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
• SMILES: O=C(CO)CNC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CCCC2=O
• InChI: InChI=1S/C18H16FIN2O4S/c19-12-6-9(20)4-5-13(12)22-18-15(17(26)21-7-10(24)8-23)11-2-1-3-14(25)16(11)27-18/h4-6,22-23H,1-3,7-8H2,(H,21,26)
• InChIKey: NAYVQNMLOORLNO-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.31
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide (CID 163796181) is 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide is O=C(CO)CNC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CCCC2=O.

What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide?

The InChIKey is NAYVQNMLOORLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FIN2O4S/c19-12-6-9(20)4-5-13(12)22-18-15(17(26)21-7-10(24)8-23)11-2-1-3-14(25)16(11)27-18/h4-6,22-23H,1-3,7-8H2,(H,21,26).

What are the key properties of 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide?

2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide has a molecular weight of 502.31 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 163796181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).