6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide

C25H33IN3O6PS — CID 58052454

IUPAC6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
SMILESCCOP(C)(=O)CCCCN(c1nc2oc(-c3ccc(CC)cc3)c(C(=O)NC)c2cc1I)S(C)(=O)=O
InChIInChI=1S/C25H33IN3O6PS/c1-6-17-10-12-18(13-11-17)22-21(24(30)27-3)19-16-20(26)23(28-25(19)35-22)29(37(5,32)33)14-8-9-15-36(4,31)34-7-2/h10-13,16H,6-9,14-15H2,1-5H3,(H,27,30)
InChIKeyBTSNXXVEUVVGRR-UHFFFAOYSA-N
MW661.50 g/mol
LogP5.51
Rot. Bonds12

About 6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide

6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide (PubChem CID 58052454) has the molecular formula C25H33IN3O6PS and a molecular weight of 661.50 g/mol. Its IUPAC name is 6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
PubChem CID58052454
Molecular FormulaC25H33IN3O6PS
Molecular Weight661.50 g/mol
Exact Mass661.09
IUPAC Name6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
SMILESCCOP(C)(=O)CCCCN(c1nc2oc(-c3ccc(CC)cc3)c(C(=O)NC)c2cc1I)S(C)(=O)=O
InChIInChI=1S/C25H33IN3O6PS/c1-6-17-10-12-18(13-11-17)22-21(24(30)27-3)19-16-20(26)23(28-25(19)35-22)29(37(5,32)33)14-8-9-15-36(4,31)34-7-2/h10-13,16H,6-9,14-15H2,1-5H3,(H,27,30)
InChIKeyBTSNXXVEUVVGRR-UHFFFAOYSA-N
XLogP5.51
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.50
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 123176740
6-[ethyl(methylsulfonyl)amino]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 129202728
6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 66664428
6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid
CID 76679467
6-[[5-(dimethylamino)-5-oxopentyl]-methylsulfonylamino]-5-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 54575746
2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[3-(2-oxoimidazolidin-1-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
CID 54575257
2-(4-ethylphenyl)-5-iodo-N-methyl-6-(pentylsulfamoylmethyl)furo[2,3-b]pyridine-3-carboxamide
CID 71065838
2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663488
5-ethenyl-2-(4-fluorophenyl)-6-[hexyl(methylsulfonyl)amino]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 157183968
6-[4-bromobutyl(methylsulfonyl)amino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 54575876
5-ethyl-2-(4-fluorophenyl)-6-[4-(2-methoxyphenoxy)butyl-methylsulfonylamino]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 58052351
2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine
CID 71065839

Frequently Asked Questions

What is the IUPAC name of 6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide (CID 58052454) is 6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide is CCOP(C)(=O)CCCCN(c1nc2oc(-c3ccc(CC)cc3)c(C(=O)NC)c2cc1I)S(C)(=O)=O.
What is the InChIKey of 6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide?
The InChIKey is BTSNXXVEUVVGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33IN3O6PS/c1-6-17-10-12-18(13-11-17)22-21(24(30)27-3)19-16-20(26)23(28-25(19)35-22)29(37(5,32)33)14-8-9-15-36(4,31)34-7-2/h10-13,16H,6-9,14-15H2,1-5H3,(H,27,30).
What are the key properties of 6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide?
6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide has a molecular weight of 661.50 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 58052454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).