methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate

C13H9ClF3N3O2S — CID 89302372

IUPACmethyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H9ClF3N3O2S/c1-22-12(21)10-11(19-5-4-18-10)20-23-7-2-3-9(14)8(6-7)13(15,16)17/h2-6H,1H3,(H,19,20)
InChIKeyXXTFUSVQNQCFBY-UHFFFAOYSA-N
MW363.75 g/mol
LogP4.05
Rot. Bonds4

About methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate

methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate (PubChem CID 89302372) has the molecular formula C13H9ClF3N3O2S and a molecular weight of 363.75 g/mol. Its IUPAC name is methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate
PubChem CID89302372
Molecular FormulaC13H9ClF3N3O2S
Molecular Weight363.75 g/mol
Exact Mass363.01
IUPAC Namemethyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H9ClF3N3O2S/c1-22-12(21)10-11(19-5-4-18-10)20-23-7-2-3-9(14)8(6-7)13(15,16)17/h2-6H,1H3,(H,19,20)
InChIKeyXXTFUSVQNQCFBY-UHFFFAOYSA-N
XLogP4.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate (CID 89302372) is methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NSc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate?
The InChIKey is XXTFUSVQNQCFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2S/c1-22-12(21)10-11(19-5-4-18-10)20-23-7-2-3-9(14)8(6-7)13(15,16)17/h2-6H,1H3,(H,19,20).
What are the key properties of methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate?
methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate has a molecular weight of 363.75 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 89302372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).