N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide

C18H14IN3O3S2 — CID 143540303

About N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide

N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide (PubChem CID 143540303) has the molecular formula C18H14IN3O3S2 and a molecular weight of 511.37 g/mol. Its IUPAC name is N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide
• PubChem CID: 143540303
• Molecular Formula: C18H14IN3O3S2
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.95
• IUPAC Name: N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3ccc(S(=O)(=O)NI)s3)cc12
• InChI: InChI=1S/C18H14IN3O3S2/c1-25-15-5-3-2-4-12(15)14-10-21-18-13(14)8-11(9-20-18)16-6-7-17(26-16)27(23,24)22-19/h2-10,22H,1H3,(H,20,21)
• InChIKey: NPQMQRPMYOJGLO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide?

The IUPAC name of N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide (CID 143540303) is N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide is COc1ccccc1-c1c[nH]c2ncc(-c3ccc(S(=O)(=O)NI)s3)cc12.

What is the InChIKey of N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide?

The InChIKey is NPQMQRPMYOJGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14IN3O3S2/c1-25-15-5-3-2-4-12(15)14-10-21-18-13(14)8-11(9-20-18)16-6-7-17(26-16)27(23,24)22-19/h2-10,22H,1H3,(H,20,21).

What are the key properties of N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide?

N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide has a molecular weight of 511.37 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-iodo-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 143540303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).