2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine

C23H27IN3O4S- — CID 71065839

IUPAC2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine
SMILESCCCCCN(Cc1nc2oc(-c3ccc(CC)cc3)c(C(=O)NC)c2cc1I)S(=O)[O-]
InChIInChI=1S/C23H28IN3O4S/c1-4-6-7-12-27(32(29)30)14-19-18(24)13-17-20(22(28)25-3)21(31-23(17)26-19)16-10-8-15(5-2)9-11-16/h8-11,13H,4-7,12,14H2,1-3H3,(H,25,28)(H,29,30)/p-1
InChIKeyVMSLUTBUVNXMME-UHFFFAOYSA-M
MW568.46 g/mol
LogP4.81
Rot. Bonds10

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

2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine (PubChem CID 71065839) has the molecular formula C23H27IN3O4S- and a molecular weight of 568.46 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine
PubChem CID71065839
Molecular FormulaC23H27IN3O4S-
Molecular Weight568.46 g/mol
Exact Mass568.08
IUPAC Name2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine
SMILESCCCCCN(Cc1nc2oc(-c3ccc(CC)cc3)c(C(=O)NC)c2cc1I)S(=O)[O-]
InChIInChI=1S/C23H28IN3O4S/c1-4-6-7-12-27(32(29)30)14-19-18(24)13-17-20(22(28)25-3)21(31-23(17)26-19)16-10-8-15(5-2)9-11-16/h8-11,13H,4-7,12,14H2,1-3H3,(H,25,28)(H,29,30)/p-1
InChIKeyVMSLUTBUVNXMME-UHFFFAOYSA-M
XLogP4.81
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine?
The IUPAC name of 2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine (CID 71065839) is 2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine.
What is the SMILES notation for 2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine?
The canonical SMILES for 2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine is CCCCCN(Cc1nc2oc(-c3ccc(CC)cc3)c(C(=O)NC)c2cc1I)S(=O)[O-].
What is the InChIKey of 2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine?
The InChIKey is VMSLUTBUVNXMME-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28IN3O4S/c1-4-6-7-12-27(32(29)30)14-19-18(24)13-17-20(22(28)25-3)21(31-23(17)26-19)16-10-8-15(5-2)9-11-16/h8-11,13H,4-7,12,14H2,1-3H3,(H,25,28)(H,29,30)/p-1.
What are the key properties of 2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine?
2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine has a molecular weight of 568.46 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine is sourced from PubChem (CID 71065839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).