2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine

C21H20FIN3O6S- — CID 66663357

IUPAC2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCC(=O)OC)S(=O)[O-])c(I)cc12
InChIInChI=1S/C21H21FIN3O6S/c1-24-20(28)18-14-10-15(23)16(11-26(33(29)30)9-3-4-17(27)31-2)25-21(14)32-19(18)12-5-7-13(22)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H,24,28)(H,29,30)/p-1
InChIKeyDGBQKMFCJZXWEI-UHFFFAOYSA-M
MW588.38 g/mol
LogP3.15
Rot. Bonds9

About 2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine

2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine (PubChem CID 66663357) has the molecular formula C21H20FIN3O6S- and a molecular weight of 588.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
PubChem CID66663357
Molecular FormulaC21H20FIN3O6S-
Molecular Weight588.38 g/mol
Exact Mass588.01
IUPAC Name2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCC(=O)OC)S(=O)[O-])c(I)cc12
InChIInChI=1S/C21H21FIN3O6S/c1-24-20(28)18-14-10-15(23)16(11-26(33(29)30)9-3-4-17(27)31-2)25-21(14)32-19(18)12-5-7-13(22)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H,24,28)(H,29,30)/p-1
InChIKeyDGBQKMFCJZXWEI-UHFFFAOYSA-M
XLogP3.15
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The IUPAC name of 2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine (CID 66663357) is 2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The canonical SMILES for 2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCC(=O)OC)S(=O)[O-])c(I)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The InChIKey is DGBQKMFCJZXWEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21FIN3O6S/c1-24-20(28)18-14-10-15(23)16(11-26(33(29)30)9-3-4-17(27)31-2)25-21(14)32-19(18)12-5-7-13(22)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H,24,28)(H,29,30)/p-1.
What are the key properties of 2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine?
2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine has a molecular weight of 588.38 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-iodo-6-[[(4-methoxy-4-oxobutyl)-sulfinatoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine is sourced from PubChem (CID 66663357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).