3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid

C11H10BrN3O2S — CID 62702540

IUPAC3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid
SMILESCN(Cc1csc(Br)c1)c1nccnc1C(=O)O
InChIInChI=1S/C11H10BrN3O2S/c1-15(5-7-4-8(12)18-6-7)10-9(11(16)17)13-2-3-14-10/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyZJUGCHIKELIXGD-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.64
Rot. Bonds4

About 3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid

3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid (PubChem CID 62702540) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid
PubChem CID62702540
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid
SMILESCN(Cc1csc(Br)c1)c1nccnc1C(=O)O
InChIInChI=1S/C11H10BrN3O2S/c1-15(5-7-4-8(12)18-6-7)10-9(11(16)17)13-2-3-14-10/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyZJUGCHIKELIXGD-UHFFFAOYSA-N
XLogP2.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid (CID 62702540) is 3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid is CN(Cc1csc(Br)c1)c1nccnc1C(=O)O.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid?
The InChIKey is ZJUGCHIKELIXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-15(5-7-4-8(12)18-6-7)10-9(11(16)17)13-2-3-14-10/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid?
3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid has a molecular weight of 328.19 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 62702540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).