[4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate

C22H14N4O4S — CID 18077188

IUPAC[4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate
SMILESO=C(Oc1ccc(Sc2ccc(OC(=O)c3cnccn3)cc2)cc1)c1cnccn1
InChIInChI=1S/C22H14N4O4S/c27-21(19-13-23-9-11-25-19)29-15-1-5-17(6-2-15)31-18-7-3-16(4-8-18)30-22(28)20-14-24-10-12-26-20/h1-14H
InChIKeyOORLRYOLYZVUHL-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.86
Rot. Bonds6

About [4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate

[4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate (PubChem CID 18077188) has the molecular formula C22H14N4O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is [4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate
PubChem CID18077188
Molecular FormulaC22H14N4O4S
Molecular Weight430.45 g/mol
Exact Mass430.07
IUPAC Name[4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate
SMILESO=C(Oc1ccc(Sc2ccc(OC(=O)c3cnccn3)cc2)cc1)c1cnccn1
InChIInChI=1S/C22H14N4O4S/c27-21(19-13-23-9-11-25-19)29-15-1-5-17(6-2-15)31-18-7-3-16(4-8-18)30-22(28)20-14-24-10-12-26-20/h1-14H
InChIKeyOORLRYOLYZVUHL-UHFFFAOYSA-N
XLogP3.86
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(tetrazol-1-yl)phenyl] pyrazine-2-carboxylate
CID 16551468
[4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate
CID 18075166
amino pyrazine-2-carboxylate
CID 67878279
silyl pyrazine-2-carboxylate
CID 137330489
trifluoromethyl pyrazine-2-carboxylate
CID 142296960
pyrazine-2-carbothioic S-acid
CID 87249006
(4-ethyl-2-oxochromen-7-yl) pyrazine-2-carboxylate
CID 18077800
propan-2-yl pyrazine-2-carboxylate
CID 3022328
ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889
[4-[4-(4-fluorobenzoyl)oxyphenyl]sulfanylphenyl] 4-fluorobenzoate
CID 2060863
pyrazine-2-carbonyl pyridazine-4-carboxylate
CID 175205992
tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699

Frequently Asked Questions

What is the IUPAC name of [4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate?
The IUPAC name of [4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate (CID 18077188) is [4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate.
What is the SMILES notation for [4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate?
The canonical SMILES for [4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate is O=C(Oc1ccc(Sc2ccc(OC(=O)c3cnccn3)cc2)cc1)c1cnccn1.
What is the InChIKey of [4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate?
The InChIKey is OORLRYOLYZVUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O4S/c27-21(19-13-23-9-11-25-19)29-15-1-5-17(6-2-15)31-18-7-3-16(4-8-18)30-22(28)20-14-24-10-12-26-20/h1-14H.
What are the key properties of [4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate?
[4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate has a molecular weight of 430.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate is sourced from PubChem (CID 18077188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).