6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide

C24H31IN3O6PS — CID 66664428

IUPAC6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCCOP(C)(=O)CCCCNS(=O)(=O)Cc1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1I
InChIInChI=1S/C24H31IN3O6PS/c1-5-33-35(4,30)13-7-6-12-27-36(31,32)15-20-19(25)14-18-21(23(29)26-3)22(34-24(18)28-20)17-10-8-16(2)9-11-17/h8-11,14,27H,5-7,12-13,15H2,1-4H3,(H,26,29)
InChIKeyLBZHGPUURWSHRM-UHFFFAOYSA-N
MW647.47 g/mol
LogP4.91
Rot. Bonds12

About 6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide

6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 66664428) has the molecular formula C24H31IN3O6PS and a molecular weight of 647.47 g/mol. Its IUPAC name is 6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
PubChem CID66664428
Molecular FormulaC24H31IN3O6PS
Molecular Weight647.47 g/mol
Exact Mass647.07
IUPAC Name6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCCOP(C)(=O)CCCCNS(=O)(=O)Cc1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1I
InChIInChI=1S/C24H31IN3O6PS/c1-5-33-35(4,30)13-7-6-12-27-36(31,32)15-20-19(25)14-18-21(23(29)26-3)22(34-24(18)28-20)17-10-8-16(2)9-11-17/h8-11,14,27H,5-7,12-13,15H2,1-4H3,(H,26,29)
InChIKeyLBZHGPUURWSHRM-UHFFFAOYSA-N
XLogP4.91
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
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

2-(4-ethylphenyl)-5-iodo-N-methyl-6-(pentylsulfamoylmethyl)furo[2,3-b]pyridine-3-carboxamide
CID 71065838
ethyl 3-hydroxy-6-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2,2-dimethylhexanoate
CID 66664141
6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 58052454
5-cyclopropyl-N-methyl-2-(4-methylphenyl)-6-(nonylsulfamoylmethyl)furo[2,3-b]pyridine-3-carboxamide
CID 122472652
6-[ethyl(methylsulfonyl)amino]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 129202728
2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-(pentylsulfamoylmethyl)furo[2,3-b]pyridine-3-carboxamide
CID 122472675
5-cyclopropyl-2-(4-ethylphenyl)-6-(hexylsulfamoylmethyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 122472614
2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid
CID 66663344
6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 123176740
2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663488
5-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2-(2-methoxyethyl)-2-methylpentanoic acid
CID 66663731
methyl 6-acetamido-5-iodo-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxylate
CID 66663635

Frequently Asked Questions

What is the IUPAC name of 6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide (CID 66664428) is 6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide is CCOP(C)(=O)CCCCNS(=O)(=O)Cc1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1I.
What is the InChIKey of 6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is LBZHGPUURWSHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IN3O6PS/c1-5-33-35(4,30)13-7-6-12-27-36(31,32)15-20-19(25)14-18-21(23(29)26-3)22(34-24(18)28-20)17-10-8-16(2)9-11-17/h8-11,14,27H,5-7,12-13,15H2,1-4H3,(H,26,29).
What are the key properties of 6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 647.47 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[ethoxy(methyl)phosphoryl]butylsulfamoylmethyl]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 66664428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).