ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate

C14H14N4O4S2 — CID 23523724

IUPACethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cnc(SSc2cnc(C(=O)OCC)cn2)cn1
InChIInChI=1S/C14H14N4O4S2/c1-3-21-13(19)9-5-17-11(7-15-9)23-24-12-8-16-10(6-18-12)14(20)22-4-2/h5-8H,3-4H2,1-2H3
InChIKeyPGEIREAGGQCELP-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.42
Rot. Bonds7

About ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate

ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate (PubChem CID 23523724) has the molecular formula C14H14N4O4S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate
PubChem CID23523724
Molecular FormulaC14H14N4O4S2
Molecular Weight366.42 g/mol
Exact Mass366.05
IUPAC Nameethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cnc(SSc2cnc(C(=O)OCC)cn2)cn1
InChIInChI=1S/C14H14N4O4S2/c1-3-21-13(19)9-5-17-11(7-15-9)23-24-12-8-16-10(6-18-12)14(20)22-4-2/h5-8H,3-4H2,1-2H3
InChIKeyPGEIREAGGQCELP-UHFFFAOYSA-N
XLogP2.42
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate (CID 23523724) is ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate is CCOC(=O)c1cnc(SSc2cnc(C(=O)OCC)cn2)cn1.
What is the InChIKey of ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate?
The InChIKey is PGEIREAGGQCELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S2/c1-3-21-13(19)9-5-17-11(7-15-9)23-24-12-8-16-10(6-18-12)14(20)22-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate?
ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-ethoxycarbonylpyrazin-2-yl)disulfanyl]pyrazine-2-carboxylate is sourced from PubChem (CID 23523724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).