ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid

C24H25IN4O4S — CID 166156008

About ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid

ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid (PubChem CID 166156008) has the molecular formula C24H25IN4O4S and a molecular weight of 592.46 g/mol. Its IUPAC name is ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid
• PubChem CID: 166156008
• Molecular Formula: C24H25IN4O4S
• Molecular Weight: 592.46 g/mol
• Exact Mass: 592.06
• IUPAC Name: ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid
• SMILES: CC.Cc1cccc(-c2cc(C(=O)O)n(-c3cc(N4CCOCC4)c4oc(SI)cc4n3)n2)c1
• InChI: InChI=1S/C22H19IN4O4S.C2H6/c1-13-3-2-4-14(9-13)15-10-18(22(28)29)27(25-15)19-12-17(26-5-7-30-8-6-26)21-16(24-19)11-20(31-21)32-23;1-2/h2-4,9-12H,5-8H2,1H3,(H,28,29);1-2H3
• InChIKey: AKSSIKTUUZDZHT-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 93.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.46
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid?

The IUPAC name of ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid (CID 166156008) is ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid.

What is the SMILES notation for ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid?

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

What is the InChIKey of ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid?

The InChIKey is AKSSIKTUUZDZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN4O4S.C2H6/c1-13-3-2-4-14(9-13)15-10-18(22(28)29)27(25-15)19-12-17(26-5-7-30-8-6-26)21-16(24-19)11-20(31-21)32-23;1-2/h2-4,9-12H,5-8H2,1H3,(H,28,29);1-2H3.

What are the key properties of ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid?

ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid has a molecular weight of 592.46 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-(2-iodosulfanyl-7-morpholin-4-ylfuro[3,2-b]pyridin-5-yl)-3-(3-methylphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 166156008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).