methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate

C11H17N3O2S — CID 103059937

IUPACmethyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate
SMILESCCNc1cnc(CSCCC(=O)OC)cn1
InChIInChI=1S/C11H17N3O2S/c1-3-12-10-7-13-9(6-14-10)8-17-5-4-11(15)16-2/h6-7H,3-5,8H2,1-2H3,(H,12,14)
InChIKeyXACXTCGSKLVDOB-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.70
Rot. Bonds7

About methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate

methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate (PubChem CID 103059937) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate
PubChem CID103059937
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Namemethyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate
SMILESCCNc1cnc(CSCCC(=O)OC)cn1
InChIInChI=1S/C11H17N3O2S/c1-3-12-10-7-13-9(6-14-10)8-17-5-4-11(15)16-2/h6-7H,3-5,8H2,1-2H3,(H,12,14)
InChIKeyXACXTCGSKLVDOB-UHFFFAOYSA-N
XLogP1.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate (CID 103059937) is methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate is CCNc1cnc(CSCCC(=O)OC)cn1.
What is the InChIKey of methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate?
The InChIKey is XACXTCGSKLVDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-12-10-7-13-9(6-14-10)8-17-5-4-11(15)16-2/h6-7H,3-5,8H2,1-2H3,(H,12,14).
What are the key properties of methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate?
methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate has a molecular weight of 255.34 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(ethylamino)pyrazin-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 103059937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).