methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate

C11H8BrN3O2S — CID 66449217

IUPACmethyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2ncccc2Br)n1
InChIInChI=1S/C11H8BrN3O2S/c1-17-11(16)8-5-13-6-9(15-8)18-10-7(12)3-2-4-14-10/h2-6H,1H3
InChIKeyDSBPHZFDYUHPCM-UHFFFAOYSA-N
MW326.18 g/mol
LogP2.57
Rot. Bonds3

About methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate

methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate (PubChem CID 66449217) has the molecular formula C11H8BrN3O2S and a molecular weight of 326.18 g/mol. Its IUPAC name is methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate
PubChem CID66449217
Molecular FormulaC11H8BrN3O2S
Molecular Weight326.18 g/mol
Exact Mass324.95
IUPAC Namemethyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2ncccc2Br)n1
InChIInChI=1S/C11H8BrN3O2S/c1-17-11(16)8-5-13-6-9(15-8)18-10-7(12)3-2-4-14-10/h2-6H,1H3
InChIKeyDSBPHZFDYUHPCM-UHFFFAOYSA-N
XLogP2.57
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate
CID 66450002
6-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethylpyrazin-2-amine
CID 80890787
methyl 6-(4-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66452135
methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
CID 66449986
methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66451749
6-(6-methoxycarbonylpyrazin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 66455882
3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid
CID 66456271
methyl 6-bromopyrazine-2-carboxylate
CID 52988070
methyl 6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrazine-2-carboxylate
CID 66451373
methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198752
methyl 6-(3-bromo-2-methylanilino)pyrazine-2-carboxylate
CID 107636036
methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate
CID 66449412

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate (CID 66449217) is methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate is COC(=O)c1cncc(Sc2ncccc2Br)n1.
What is the InChIKey of methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate?
The InChIKey is DSBPHZFDYUHPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O2S/c1-17-11(16)8-5-13-6-9(15-8)18-10-7(12)3-2-4-14-10/h2-6H,1H3.
What are the key properties of methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate?
methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate has a molecular weight of 326.18 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate is sourced from PubChem (CID 66449217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).