5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide

C21H16ClIN2O4S — CID 24810981

About 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 24810981) has the molecular formula C21H16ClIN2O4S and a molecular weight of 554.79 g/mol. Its IUPAC name is 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
• PubChem CID: 24810981
• Molecular Formula: C21H16ClIN2O4S
• Molecular Weight: 554.79 g/mol
• Exact Mass: 553.96
• IUPAC Name: 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
• SMILES: COc1ccc(CN2C(=O)c3c(NC(=O)c4ccc(Cl)s4)cccc3C2O)cc1I
• InChI: InChI=1S/C21H16ClIN2O4S/c1-29-15-6-5-11(9-13(15)23)10-25-20(27)12-3-2-4-14(18(12)21(25)28)24-19(26)16-7-8-17(22)30-16/h2-9,20,27H,10H2,1H3,(H,24,26)
• InChIKey: AAEUZFFRHPHBPE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.79
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide (CID 24810981) is 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide is COc1ccc(CN2C(=O)c3c(NC(=O)c4ccc(Cl)s4)cccc3C2O)cc1I.

What is the InChIKey of 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

The InChIKey is AAEUZFFRHPHBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClIN2O4S/c1-29-15-6-5-11(9-13(15)23)10-25-20(27)12-3-2-4-14(18(12)21(25)28)24-19(26)16-7-8-17(22)30-16/h2-9,20,27H,10H2,1H3,(H,24,26).

What are the key properties of 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide?

5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 554.79 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-hydroxy-2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24810981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).