ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate

C20H19N3O3S — CID 168613442

IUPACethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C=NN=C(N)SCc3ccccc3)ccc2o1
InChIInChI=1S/C20H19N3O3S/c1-2-25-19(24)18-11-16-10-15(8-9-17(16)26-18)12-22-23-20(21)27-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H2,21,23)
InChIKeyJMSQXFMGWDMZBT-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.19
Rot. Bonds6

About ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate

ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate (PubChem CID 168613442) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
PubChem CID168613442
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Nameethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C=NN=C(N)SCc3ccccc3)ccc2o1
InChIInChI=1S/C20H19N3O3S/c1-2-25-19(24)18-11-16-10-15(8-9-17(16)26-18)12-22-23-20(21)27-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H2,21,23)
InChIKeyJMSQXFMGWDMZBT-UHFFFAOYSA-N
XLogP4.19
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate (CID 168613442) is ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(C=NN=C(N)SCc3ccccc3)ccc2o1.
What is the InChIKey of ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is JMSQXFMGWDMZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-25-19(24)18-11-16-10-15(8-9-17(16)26-18)12-22-23-20(21)27-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H2,21,23).
What are the key properties of ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate?
ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 168613442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).