methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate

C10H13N3O2S — CID 106678057

IUPACmethyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1nccnc1N
InChIInChI=1S/C10H13N3O2S/c1-7(10(14)15-2)3-6-16-9-8(11)12-4-5-13-9/h3-5H,6H2,1-2H3,(H2,11,12)
InChIKeyMHACDFDKPYLICM-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.27
Rot. Bonds4

About methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate

methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate (PubChem CID 106678057) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate
PubChem CID106678057
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Namemethyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSc1nccnc1N
InChIInChI=1S/C10H13N3O2S/c1-7(10(14)15-2)3-6-16-9-8(11)12-4-5-13-9/h3-5H,6H2,1-2H3,(H2,11,12)
InChIKeyMHACDFDKPYLICM-UHFFFAOYSA-N
XLogP1.27
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate
CID 77075022
methyl 4-(4-methoxyphenyl)sulfanyl-2-methylbut-2-enoate
CID 77076595
methyl 4-(2-amino-6-chlorophenyl)sulfanyl-2-methylbut-2-enoate
CID 77076376
2-(3-aminopyrazin-2-yl)sulfanylacetic acid
CID 106677989
methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
CID 77074684
methyl (E)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbut-2-enoate
CID 104922731
4-(3-aminopyrazin-2-yl)sulfanylbutanehydrazide
CID 106679462
methyl 4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylbut-2-enoate
CID 77074451
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methylbut-2-enoate
CID 77075122
2-(3-aminopyrazin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 106679161
methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate
CID 77135433
4-(3-aminopyrazin-2-yl)sulfanyl-N-(3-methylphenyl)butanamide
CID 106678707

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate (CID 106678057) is methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate is COC(=O)C(C)=CCSc1nccnc1N.
What is the InChIKey of methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate?
The InChIKey is MHACDFDKPYLICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-7(10(14)15-2)3-6-16-9-8(11)12-4-5-13-9/h3-5H,6H2,1-2H3,(H2,11,12).
What are the key properties of methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate?
methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate has a molecular weight of 239.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopyrazin-2-yl)sulfanyl-2-methylbut-2-enoate is sourced from PubChem (CID 106678057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).