ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite

C24H25IN4O3S — CID 166156064

About ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite

ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite (PubChem CID 166156064) has the molecular formula C24H25IN4O3S and a molecular weight of 576.46 g/mol. Its IUPAC name is ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite.

Molecular Properties

• Compound Name: ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite
• PubChem CID: 166156064
• Molecular Formula: C24H25IN4O3S
• Molecular Weight: 576.46 g/mol
• Exact Mass: 576.07
• IUPAC Name: ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite
• SMILES: CC.Cc1cccc(-c2cc(C=O)n(-c3cc(N4CCOCC4)c4oc(SI)cc4n3)n2)c1
• InChI: InChI=1S/C22H19IN4O3S.C2H6/c1-14-3-2-4-15(9-14)17-10-16(13-28)27(25-17)20-12-19(26-5-7-29-8-6-26)22-18(24-20)11-21(30-22)31-23;1-2/h2-4,9-13H,5-8H2,1H3;1-2H3
• InChIKey: TZPVITDNZQGJLZ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 73.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.46
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite?

The IUPAC name of ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite (CID 166156064) is ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite.

What is the SMILES notation for ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite?

The canonical SMILES for ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite is CC.Cc1cccc(-c2cc(C=O)n(-c3cc(N4CCOCC4)c4oc(SI)cc4n3)n2)c1.

What is the InChIKey of ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite?

The InChIKey is TZPVITDNZQGJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN4O3S.C2H6/c1-14-3-2-4-15(9-14)17-10-16(13-28)27(25-17)20-12-19(26-5-7-29-8-6-26)22-18(24-20)11-21(30-22)31-23;1-2/h2-4,9-13H,5-8H2,1H3;1-2H3.

What are the key properties of ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite?

ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite has a molecular weight of 576.46 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[5-[5-formyl-3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylfuro[3,2-b]pyridin-2-yl] thiohypoiodite is sourced from PubChem (CID 166156064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).