methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate

C11H13N3O3S — CID 169457903

IUPACmethyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C=CCSC(C)=O)cnc1N
InChIInChI=1S/C11H13N3O3S/c1-7(15)18-5-3-4-8-6-13-10(12)9(14-8)11(16)17-2/h3-4,6H,5H2,1-2H3,(H2,12,13)
InChIKeyRBLQBJNJQKVZFB-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.14
Rot. Bonds4

About methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate

methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate (PubChem CID 169457903) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate
PubChem CID169457903
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Namemethyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(C=CCSC(C)=O)cnc1N
InChIInChI=1S/C11H13N3O3S/c1-7(15)18-5-3-4-8-6-13-10(12)9(14-8)11(16)17-2/h3-4,6H,5H2,1-2H3,(H2,12,13)
InChIKeyRBLQBJNJQKVZFB-UHFFFAOYSA-N
XLogP1.14
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-6-(4-amino-4-oxobut-1-enyl)pyrazine-2-carboxylate
CID 170798601
S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate
CID 169456984
methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate
CID 169457270
methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169457859
methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate
CID 169457038
S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate
CID 169456990
S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
CID 169456828
methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
CID 170806936
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169457285
methyl 3-amino-6-[4-(hydroxymethyl)phenyl]pyrazine-2-carboxylate
CID 156816726

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate?
The IUPAC name of methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate (CID 169457903) is methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate is COC(=O)c1nc(C=CCSC(C)=O)cnc1N.
What is the InChIKey of methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate?
The InChIKey is RBLQBJNJQKVZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-7(15)18-5-3-4-8-6-13-10(12)9(14-8)11(16)17-2/h3-4,6H,5H2,1-2H3,(H2,12,13).
What are the key properties of methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate?
methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-acetylsulfanylprop-1-enyl)-3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 169457903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).