methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate

C16H19N5O5S — CID 46306332

IUPACmethyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
SMILESCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H19N5O5S/c1-9(21-15(17)19-20-16(21)27-8-12(22)25-2)13(23)18-11-6-4-5-10(7-11)14(24)26-3/h4-7,9H,8H2,1-3H3,(H2,17,19)(H,18,23)
InChIKeyUWROIWCBERZDRY-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.11
Rot. Bonds7

About methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate

methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate (PubChem CID 46306332) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
PubChem CID46306332
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Namemethyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
SMILESCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H19N5O5S/c1-9(21-15(17)19-20-16(21)27-8-12(22)25-2)13(23)18-11-6-4-5-10(7-11)14(24)26-3/h4-7,9H,8H2,1-3H3,(H2,17,19)(H,18,23)
InChIKeyUWROIWCBERZDRY-UHFFFAOYSA-N
XLogP1.11
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306494
methyl 3-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 24608479
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
methyl 3-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1457184
methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
methyl 3-(carbamoylamino)benzoate
CID 2822841
ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306002
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
methyl 3-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 99946273

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate?
The IUPAC name of methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate (CID 46306332) is methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate is COC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate?
The InChIKey is UWROIWCBERZDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5S/c1-9(21-15(17)19-20-16(21)27-8-12(22)25-2)13(23)18-11-6-4-5-10(7-11)14(24)26-3/h4-7,9H,8H2,1-3H3,(H2,17,19)(H,18,23).
What are the key properties of methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate?
methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate has a molecular weight of 393.43 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 46306332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).