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

C14H18N4O4S — CID 78205791

IUPACethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2NNCC(=O)N2)cc1
InChIInChI=1S/C14H18N4O4S/c1-2-22-13(21)9-3-5-10(6-4-9)16-12(20)8-23-14-17-11(19)7-15-18-14/h3-6,14-15,18H,2,7-8H2,1H3,(H,16,20)(H,17,19)
InChIKeyPAZXISRMWNLRBE-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.04
Rot. Bonds6

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

ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 78205791) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID78205791
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Nameethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2NNCC(=O)N2)cc1
InChIInChI=1S/C14H18N4O4S/c1-2-22-13(21)9-3-5-10(6-4-9)16-12(20)8-23-14-17-11(19)7-15-18-14/h3-6,14-15,18H,2,7-8H2,1H3,(H,16,20)(H,17,19)
InChIKeyPAZXISRMWNLRBE-UHFFFAOYSA-N
XLogP0.04
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]benzoate
CID 78207869
N-(3,4-dimethylphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78458136
2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 78458134
ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 73329168
propan-2-yl 3-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 78485691
ethyl 4-[[2-[(6-methyl-2-oxo-1,3-diazinan-4-yl)sulfanyl]acetyl]amino]benzoate
CID 78457468
ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
CID 75551069
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 4-[(3R)-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6975639
ethyl 4-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 60647219

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate (CID 78205791) is ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSC2NNCC(=O)N2)cc1.
What is the InChIKey of ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is PAZXISRMWNLRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-2-22-13(21)9-3-5-10(6-4-9)16-12(20)8-23-14-17-11(19)7-15-18-14/h3-6,14-15,18H,2,7-8H2,1H3,(H,16,20)(H,17,19).
What are the key properties of ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 338.39 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 78205791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).