ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

C16H16N4O4S — CID 2419467

IUPACethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(C)c(=O)n1N
InChIInChI=1S/C16H16N4O4S/c1-3-23-15(22)13-11(10-6-4-5-7-12(10)24-13)8-25-16-19-18-9(2)14(21)20(16)17/h4-7H,3,8,17H2,1-2H3
InChIKeyFMBZXDKTWOIOJQ-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.88
Rot. Bonds5

About ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 2419467) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID2419467
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Nameethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(C)c(=O)n1N
InChIInChI=1S/C16H16N4O4S/c1-3-23-15(22)13-11(10-6-4-5-7-12(10)24-13)8-25-16-19-18-9(2)14(21)20(16)17/h4-7H,3,8,17H2,1-2H3
InChIKeyFMBZXDKTWOIOJQ-UHFFFAOYSA-N
XLogP1.88
TPSA113.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 2419467) is ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1nnc(C)c(=O)n1N.
What is the InChIKey of ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is FMBZXDKTWOIOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-3-23-15(22)13-11(10-6-4-5-7-12(10)24-13)8-25-16-19-18-9(2)14(21)20(16)17/h4-7H,3,8,17H2,1-2H3.
What are the key properties of ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2419467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).