N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine

C12H13Br2N3OS — CID 105032234

IUPACN-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)c1nccnc1OC
InChIInChI=1S/C12H13Br2N3OS/c1-3-15-9(8-6-7(13)11(14)19-8)10-12(18-2)17-5-4-16-10/h4-6,9,15H,3H2,1-2H3
InChIKeyXJQACSCAZXHKIN-UHFFFAOYSA-N
MW407.13 g/mol
LogP3.77
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine

N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine (PubChem CID 105032234) has the molecular formula C12H13Br2N3OS and a molecular weight of 407.13 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
PubChem CID105032234
Molecular FormulaC12H13Br2N3OS
Molecular Weight407.13 g/mol
Exact Mass404.91
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)c1nccnc1OC
InChIInChI=1S/C12H13Br2N3OS/c1-3-15-9(8-6-7(13)11(14)19-8)10-12(18-2)17-5-4-16-10/h4-6,9,15H,3H2,1-2H3
InChIKeyXJQACSCAZXHKIN-UHFFFAOYSA-N
XLogP3.77
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]propan-1-amine
CID 105031771
N-[(5-bromo-2-pyridinyl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
CID 104516092
N-[(4-bromo-2-fluorophenyl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
CID 114906631
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 80533963
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
N-[(4-ethylphenyl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
CID 104515338
N-[(3-methoxypyrazin-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 104515368
N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105007128
N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81284616
[(4,5-dibromothiophen-2-yl)-(3,5-dimethoxypyrazin-2-yl)methyl]hydrazine
CID 105332377
N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 80533941

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine (CID 105032234) is N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine is CCNC(c1cc(Br)c(Br)s1)c1nccnc1OC.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine?
The InChIKey is XJQACSCAZXHKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3OS/c1-3-15-9(8-6-7(13)11(14)19-8)10-12(18-2)17-5-4-16-10/h4-6,9,15H,3H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine?
N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine has a molecular weight of 407.13 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine is sourced from PubChem (CID 105032234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).