methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate

C13H15N3O4S — CID 137078288

IUPACmethyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate
SMILES[H]/N=C1\C=C(SCCOCC)C(=O)c2c1n[nH]c2C(=O)OC
InChIInChI=1S/C13H15N3O4S/c1-3-20-4-5-21-8-6-7(14)10-9(12(8)17)11(16-15-10)13(18)19-2/h6,14H,3-5H2,1-2H3,(H,15,16)/b14-7+
InChIKeyHJBJTMIATJPBAP-VGOFMYFVSA-N
MW309.35 g/mol
LogP1.41
Rot. Bonds6

About methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate

methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate (PubChem CID 137078288) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate
PubChem CID137078288
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namemethyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate
SMILES[H]/N=C1\C=C(SCCOCC)C(=O)c2c1n[nH]c2C(=O)OC
InChIInChI=1S/C13H15N3O4S/c1-3-20-4-5-21-8-6-7(14)10-9(12(8)17)11(16-15-10)13(18)19-2/h6,14H,3-5H2,1-2H3,(H,15,16)/b14-7+
InChIKeyHJBJTMIATJPBAP-VGOFMYFVSA-N
XLogP1.41
TPSA105.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate
CID 122659893
5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 123350962
N-methyl-4,7-dioxo-5-[3-(propanoylamino)propylsulfanyl]-2H-indazole-3-carboxamide
CID 160584969
ethyl 4-oxo-2H-indeno[1,2-c]pyrazole-3-carboxylate
CID 154276205
5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 122659834
ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
CID 132961393
methyl 5-ethyl-1H-pyrazole-3-carboxylate
CID 43428294
ethyl 3-(4-methoxyphenyl)-4-oxo-5-phenyl-1H-pyridazine-6-carboxylate
CID 132961390
N-(2-ethoxyethyl)-N-ethyl-4-oxo-3H-phthalazine-1-carboxamide
CID 63691834
methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate
CID 123672683
methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate
CID 84679040
5-(2-ethoxyethylamino)-6-propanimidoyl-1H-pyrimidine-2,4-dione
CID 143455022

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate?
The IUPAC name of methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate (CID 137078288) is methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate?
The canonical SMILES for methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate is [H]/N=C1\C=C(SCCOCC)C(=O)c2c1n[nH]c2C(=O)OC.
What is the InChIKey of methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate?
The InChIKey is HJBJTMIATJPBAP-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-3-20-4-5-21-8-6-7(14)10-9(12(8)17)11(16-15-10)13(18)19-2/h6,14H,3-5H2,1-2H3,(H,15,16)/b14-7+.
What are the key properties of methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate?
methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate is sourced from PubChem (CID 137078288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).