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

C21H16ClIN2O3S — CID 24810979

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

5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 24810979) has the molecular formula C21H16ClIN2O3S and a molecular weight of 538.79 g/mol. Its IUPAC name is 5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
• PubChem CID: 24810979
• Molecular Formula: C21H16ClIN2O3S
• Molecular Weight: 538.79 g/mol
• Exact Mass: 537.96
• IUPAC Name: 5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide
• SMILES: COc1ccc(CN2Cc3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)cc1I
• InChI: InChI=1S/C21H16ClIN2O3S/c1-28-16-6-5-12(9-14(16)23)10-25-11-13-3-2-4-15(19(13)21(25)27)24-20(26)17-7-8-18(22)29-17/h2-9H,10-11H2,1H3,(H,24,26)
• InChIKey: QSBFHJUTZMGUTD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.79
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide (CID 24810979) is 5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide is COc1ccc(CN2Cc3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)cc1I.

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

The InChIKey is QSBFHJUTZMGUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClIN2O3S/c1-28-16-6-5-12(9-14(16)23)10-25-11-13-3-2-4-15(19(13)21(25)27)24-20(26)17-7-8-18(22)29-17/h2-9H,10-11H2,1H3,(H,24,26).

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

5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 538.79 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[(3-iodo-4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24810979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).