2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine

C24H31IN3O6PS — CID 66663488

About 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine

2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine (PubChem CID 66663488) has the molecular formula C24H31IN3O6PS and a molecular weight of 647.47 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
• PubChem CID: 66663488
• Molecular Formula: C24H31IN3O6PS
• Molecular Weight: 647.47 g/mol
• Exact Mass: 647.07
• IUPAC Name: 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
• SMILES: CCc1ccc(-c2oc3nc(CN(CCCCCP(C)(=O)O)S(=O)O)c(I)cc3c2C(=O)NC)cc1
• InChI: InChI=1S/C24H31IN3O6PS/c1-4-16-8-10-17(11-9-16)22-21(23(29)26-2)18-14-19(25)20(27-24(18)34-22)15-28(36(32)33)12-6-5-7-13-35(3,30)31/h8-11,14H,4-7,12-13,15H2,1-3H3,(H,26,29)(H,30,31)(H,32,33)
• InChIKey: YHSHZLBHRDCLSB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine?

The IUPAC name of 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine (CID 66663488) is 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine.

What is the SMILES notation for 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine?

The canonical SMILES for 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine is CCc1ccc(-c2oc3nc(CN(CCCCCP(C)(=O)O)S(=O)O)c(I)cc3c2C(=O)NC)cc1.

What is the InChIKey of 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine?

The InChIKey is YHSHZLBHRDCLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IN3O6PS/c1-4-16-8-10-17(11-9-16)22-21(23(29)26-2)18-14-19(25)20(27-24(18)34-22)15-28(36(32)33)12-6-5-7-13-35(3,30)31/h8-11,14H,4-7,12-13,15H2,1-3H3,(H,26,29)(H,30,31)(H,32,33).

What are the key properties of 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine?

2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine has a molecular weight of 647.47 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine is sourced from PubChem (CID 66663488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).