methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate

C14H13BrN2O2S — CID 174641454

IUPACmethyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1C(S)Cc1ccccc1Br
InChIInChI=1S/C14H13BrN2O2S/c1-19-14(18)13-12(16-6-7-17-13)11(20)8-9-4-2-3-5-10(9)15/h2-7,11,20H,8H2,1H3
InChIKeyGMNBFDKZBRBWRH-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.24
Rot. Bonds4

About methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate

methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate (PubChem CID 174641454) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate
PubChem CID174641454
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Namemethyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1C(S)Cc1ccccc1Br
InChIInChI=1S/C14H13BrN2O2S/c1-19-14(18)13-12(16-6-7-17-13)11(20)8-9-4-2-3-5-10(9)15/h2-7,11,20H,8H2,1H3
InChIKeyGMNBFDKZBRBWRH-UHFFFAOYSA-N
XLogP3.24
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 66639652
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CID 122147311
3-(2-bromophenyl)-2-(3-methoxy-2-pyridinyl)propanoic acid
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ethyl 2-amino-3-(2-bromophenyl)propanoate
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[2-(2-bromophenyl)-1-(3-chloro-2-pyridinyl)ethyl]hydrazine
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CID 115423972
methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate
CID 130095251
1-bromo-2-(2,2-dimethoxyethyl)benzene
CID 11032130
2-amino-3-(2-bromophenyl)propanamide
CID 15926062
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
methyl 4-(2-bromophenyl)-2-oxobutanoate
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methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide
CID 173079683

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate (CID 174641454) is methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate is COC(=O)c1nccnc1C(S)Cc1ccccc1Br.
What is the InChIKey of methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate?
The InChIKey is GMNBFDKZBRBWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-19-14(18)13-12(16-6-7-17-13)11(20)8-9-4-2-3-5-10(9)15/h2-7,11,20H,8H2,1H3.
What are the key properties of methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate?
methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate has a molecular weight of 353.24 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate is sourced from PubChem (CID 174641454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).