methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate

C12H9BrN2O2S — CID 66450002

IUPACmethyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2cccc(Br)c2)n1
InChIInChI=1S/C12H9BrN2O2S/c1-17-12(16)10-6-14-7-11(15-10)18-9-4-2-3-8(13)5-9/h2-7H,1H3
InChIKeyQKVBEBYSNMNXML-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.18
Rot. Bonds3

About methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate

methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate (PubChem CID 66450002) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate
PubChem CID66450002
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Namemethyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Sc2cccc(Br)c2)n1
InChIInChI=1S/C12H9BrN2O2S/c1-17-12(16)10-6-14-7-11(15-10)18-9-4-2-3-8(13)5-9/h2-7H,1H3
InChIKeyQKVBEBYSNMNXML-UHFFFAOYSA-N
XLogP3.18
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-methoxycarbonylpyrazin-2-yl)sulfanylbenzoic acid
CID 66456271
methyl 6-(4-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66452135
methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
CID 66449986
methyl 6-[(3-bromo-2-pyridinyl)sulfanyl]pyrazine-2-carboxylate
CID 66449217
6-(3-bromophenyl)sulfanyl-N-propan-2-ylpyridine-2-carboxamide
CID 166213760
methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66451749
6-(6-methoxycarbonylpyrazin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 66455882
methyl 2-(3-bromophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
CID 62803555
methyl 6-bromopyrazine-2-carboxylate
CID 52988070
methyl 6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrazine-2-carboxylate
CID 66451373
methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate
CID 66449466
methyl 5-amino-2-(3-bromophenyl)sulfanylbenzoate
CID 62805887

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate?
The IUPAC name of methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate (CID 66450002) is methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate is COC(=O)c1cncc(Sc2cccc(Br)c2)n1.
What is the InChIKey of methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate?
The InChIKey is QKVBEBYSNMNXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-17-12(16)10-6-14-7-11(15-10)18-9-4-2-3-8(13)5-9/h2-7H,1H3.
What are the key properties of methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate?
methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate has a molecular weight of 325.19 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-bromophenyl)sulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 66450002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).