ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate

C17H13ClN2O4S — CID 122659893

IUPACethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1C(=O)C(SCc1ccc(Cl)cc1)=CC2=O
InChIInChI=1S/C17H13ClN2O4S/c1-2-24-17(23)15-13-14(19-20-15)11(21)7-12(16(13)22)25-8-9-3-5-10(18)6-4-9/h3-7H,2,8H2,1H3,(H,19,20)
InChIKeyQPLOVZVSZMMXDE-UHFFFAOYSA-N
MW376.82 g/mol
LogP3.44
Rot. Bonds5

About ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate

ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate (PubChem CID 122659893) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate
PubChem CID122659893
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Nameethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1C(=O)C(SCc1ccc(Cl)cc1)=CC2=O
InChIInChI=1S/C17H13ClN2O4S/c1-2-24-17(23)15-13-14(19-20-15)11(21)7-12(16(13)22)25-8-9-3-5-10(18)6-4-9/h3-7H,2,8H2,1H3,(H,19,20)
InChIKeyQPLOVZVSZMMXDE-UHFFFAOYSA-N
XLogP3.44
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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methyl 5-(2-ethoxyethylsulfanyl)-7-imino-4-oxo-2H-indazole-3-carboxylate
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CID 123350962
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ethyl 5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
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ethyl 4-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
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ethyl 4-[(4-chlorophenyl)methyl]benzoate
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5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate (CID 122659893) is ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate is CCOC(=O)c1[nH]nc2c1C(=O)C(SCc1ccc(Cl)cc1)=CC2=O.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate?
The InChIKey is QPLOVZVSZMMXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c1-2-24-17(23)15-13-14(19-20-15)11(21)7-12(16(13)22)25-8-9-3-5-10(18)6-4-9/h3-7H,2,8H2,1H3,(H,19,20).
What are the key properties of ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate?
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate has a molecular weight of 376.82 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorophenyl)methylsulfanyl]-4,7-dioxo-2H-indazole-3-carboxylate is sourced from PubChem (CID 122659893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).