methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate

C20H19N5O4S2 — CID 644970

IUPACmethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCSc2nnc3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C20H19N5O4S2/c1-25-16-6-4-3-5-15(16)17-18(25)22-20(24-23-17)30-12-11-21-31(27,28)14-9-7-13(8-10-14)19(26)29-2/h3-10,21H,11-12H2,1-2H3
InChIKeyCYPCYTMMVVREHZ-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.37
Rot. Bonds7

About methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate

methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate (PubChem CID 644970) has the molecular formula C20H19N5O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate
PubChem CID644970
Molecular FormulaC20H19N5O4S2
Molecular Weight457.54 g/mol
Exact Mass457.09
IUPAC Namemethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCSc2nnc3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C20H19N5O4S2/c1-25-16-6-4-3-5-15(16)17-18(25)22-20(24-23-17)30-12-11-21-31(27,28)14-9-7-13(8-10-14)19(26)29-2/h3-10,21H,11-12H2,1-2H3
InChIKeyCYPCYTMMVVREHZ-UHFFFAOYSA-N
XLogP2.37
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate with MolForge

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Related Compounds

2-({[(5-isopropyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetyl}amino)benzoic acid
CID 5294012
ethyl 4-({[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 5294356
3-[2-(5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetylamino]-benzoic acid
CID 24000844
methyl 4-({5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl}methyl)benzoate
CID 5292677
ethyl 4-({2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)benzoate
CID 6414933
methyl 4-[({[5-(propan-2-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 6403468
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
CID 117776889
Methyl 4-[({5-methyl-5H-[1,2,4]triazino[5,6-B]indol-3-YL}sulfanyl)methyl]benzoate
CID 5292655
2-[(5-Methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 3173728
Ethyl 2-[2-({3-[2-(4-methylbenzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-B]pyridazin-6-YL}sulfanyl)acetamido]benzoate
CID 43957539
ethyl 2-({2-[(5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5290145
Methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate
CID 47947629

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate (CID 644970) is methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCCSc2nnc3c4ccccc4n(C)c3n2)cc1.
What is the InChIKey of methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate?
The InChIKey is CYPCYTMMVVREHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2/c1-25-16-6-4-3-5-15(16)17-18(25)22-20(24-23-17)30-12-11-21-31(27,28)14-9-7-13(8-10-14)19(26)29-2/h3-10,21H,11-12H2,1-2H3.
What are the key properties of methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate?
methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate has a molecular weight of 457.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethylsulfamoyl]benzoate is sourced from PubChem (CID 644970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).