2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid

C25H28IN3O6S — CID 66663832

About 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid

2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid (PubChem CID 66663832) has the molecular formula C25H28IN3O6S and a molecular weight of 625.49 g/mol. Its IUPAC name is 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid
• PubChem CID: 66663832
• Molecular Formula: C25H28IN3O6S
• Molecular Weight: 625.49 g/mol
• Exact Mass: 625.07
• IUPAC Name: 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCC3CCCC3C(=O)O)S(=O)O)c(I)cc12
• InChI: InChI=1S/C25H28IN3O6S/c1-14-6-8-16(9-7-14)22-21(23(30)27-2)18-12-19(26)20(28-24(18)35-22)13-29(36(33)34)11-10-15-4-3-5-17(15)25(31)32/h6-9,12,15,17H,3-5,10-11,13H2,1-2H3,(H,27,30)(H,31,32)(H,33,34)
• InChIKey: IMISUZWXTONKQY-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.49
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid (CID 66663832) is 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCC3CCCC3C(=O)O)S(=O)O)c(I)cc12.

What is the InChIKey of 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid?

The InChIKey is IMISUZWXTONKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28IN3O6S/c1-14-6-8-16(9-7-14)22-21(23(30)27-2)18-12-19(26)20(28-24(18)35-22)13-29(36(33)34)11-10-15-4-3-5-17(15)25(31)32/h6-9,12,15,17H,3-5,10-11,13H2,1-2H3,(H,27,30)(H,31,32)(H,33,34).

What are the key properties of 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid?

2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 625.49 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66663832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).