ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate

C18H25IN4O4S2 — CID 138624638

IUPACethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2SI)c1NC1CCC(CS(=O)(=O)NC)CC1
InChIInChI=1S/C18H25IN4O4S2/c1-3-27-18(24)15-10-21-17-14(8-9-23(17)28-19)16(15)22-13-6-4-12(5-7-13)11-29(25,26)20-2/h8-10,12-13,20H,3-7,11H2,1-2H3,(H,21,22)
InChIKeyVVCGZGCAXRIGDW-UHFFFAOYSA-N
MW552.46 g/mol
LogP3.58
Rot. Bonds8

About ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138624638) has the molecular formula C18H25IN4O4S2 and a molecular weight of 552.46 g/mol. Its IUPAC name is ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138624638
Molecular FormulaC18H25IN4O4S2
Molecular Weight552.46 g/mol
Exact Mass552.04
IUPAC Nameethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2SI)c1NC1CCC(CS(=O)(=O)NC)CC1
InChIInChI=1S/C18H25IN4O4S2/c1-3-27-18(24)15-10-21-17-14(8-9-23(17)28-19)16(15)22-13-6-4-12(5-7-13)11-29(25,26)20-2/h8-10,12-13,20H,3-7,11H2,1-2H3,(H,21,22)
InChIKeyVVCGZGCAXRIGDW-UHFFFAOYSA-N
XLogP3.58
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 138595376
ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595381
ethyl 4-(cyclopropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 66733175
potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate
CID 161422189
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624764
ethyl 1-ethyl-4-(piperidin-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate;hydrochloride
CID 68580193
ethyl 4-[[(1S,3S)-3-methylcyclopentyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159438356
ethyl 4-(cyclohexylamino)-6-ethoxyquinoline-3-carboxylate
CID 696570
ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 151614277
ethyl 4-(cyclopentylamino)-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 67250210
potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride
CID 161408085

Frequently Asked Questions

What is the IUPAC name of ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138624638) is ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(ccn2SI)c1NC1CCC(CS(=O)(=O)NC)CC1.
What is the InChIKey of ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is VVCGZGCAXRIGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IN4O4S2/c1-3-27-18(24)15-10-21-17-14(8-9-23(17)28-19)16(15)22-13-6-4-12(5-7-13)11-29(25,26)20-2/h8-10,12-13,20H,3-7,11H2,1-2H3,(H,21,22).
What are the key properties of ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 552.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138624638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).