ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate

C12H12BrN3O2S — CID 67086610

IUPACethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nccnc1NCc1ccc(Br)s1
InChIInChI=1S/C12H12BrN3O2S/c1-2-18-12(17)10-11(15-6-5-14-10)16-7-8-3-4-9(13)19-8/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyQDUPJVADLZQEQS-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.09
Rot. Bonds5

About ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate

ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate (PubChem CID 67086610) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate
PubChem CID67086610
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Nameethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nccnc1NCc1ccc(Br)s1
InChIInChI=1S/C12H12BrN3O2S/c1-2-18-12(17)10-11(15-6-5-14-10)16-7-8-3-4-9(13)19-8/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyQDUPJVADLZQEQS-UHFFFAOYSA-N
XLogP3.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate?
The IUPAC name of ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate (CID 67086610) is ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate is CCOC(=O)c1nccnc1NCc1ccc(Br)s1.
What is the InChIKey of ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate?
The InChIKey is QDUPJVADLZQEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-2-18-12(17)10-11(15-6-5-14-10)16-7-8-3-4-9(13)19-8/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate?
ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate has a molecular weight of 342.22 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromothiophen-2-yl)methylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 67086610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).