ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate

C21H24N4O4S — CID 73329168

IUPACethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2NNC(Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C21H24N4O4S/c1-2-29-20(28)15-8-10-16(11-9-15)22-18(26)13-30-21-23-19(27)17(24-25-21)12-14-6-4-3-5-7-14/h3-11,17,21,24-25H,2,12-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyAHQFCLWBONNJPD-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.65
Rot. Bonds8

About ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 73329168) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID73329168
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nameethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2NNC(Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C21H24N4O4S/c1-2-29-20(28)15-8-10-16(11-9-15)22-18(26)13-30-21-23-19(27)17(24-25-21)12-14-6-4-3-5-7-14/h3-11,17,21,24-25H,2,12-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyAHQFCLWBONNJPD-UHFFFAOYSA-N
XLogP1.65
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 78458113
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 73452200
N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide
CID 78458098
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 73452185
ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 78205791
ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 78262212
ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate
CID 78207869
ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one
CID 73263549
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate
CID 78457468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate (CID 73329168) is ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSC2NNC(Cc3ccccc3)C(=O)N2)cc1.
What is the InChIKey of ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is AHQFCLWBONNJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-2-29-20(28)15-8-10-16(11-9-15)22-18(26)13-30-21-23-19(27)17(24-25-21)12-14-6-4-3-5-7-14/h3-11,17,21,24-25H,2,12-13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 428.51 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 73329168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).