5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate

C13H11BrN2O5S-2 — CID 24848620

IUPAC5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate
SMILESCOC(c1cnc[nH]1)c1cscc1Br.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/C9H9BrN2OS.C4H4O4/c1-13-9(8-2-11-5-12-8)6-3-14-4-7(6)10;5-3(6)1-2-4(7)8/h2-5,9H,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+
InChIKeyUPQJFBQGNKKZTN-WLHGVMLRSA-L
MW387.21 g/mol
LogP0.01
Rot. Bonds5

About 5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate

5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate (PubChem CID 24848620) has the molecular formula C13H11BrN2O5S-2 and a molecular weight of 387.21 g/mol. Its IUPAC name is 5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate.

Molecular Properties

Compound Name5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate
PubChem CID24848620
Molecular FormulaC13H11BrN2O5S-2
Molecular Weight387.21 g/mol
Exact Mass385.96
IUPAC Name5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate
SMILESCOC(c1cnc[nH]1)c1cscc1Br.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/C9H9BrN2OS.C4H4O4/c1-13-9(8-2-11-5-12-8)6-3-14-4-7(6)10;5-3(6)1-2-4(7)8/h2-5,9H,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+
InChIKeyUPQJFBQGNKKZTN-WLHGVMLRSA-L
XLogP0.01
TPSA118.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole
CID 24848635
(E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole
CID 24848640
methyl 2-amino-2-(1H-imidazol-5-yl)acetate
CID 20624250
3-(1H-imidazol-5-yl)prop-2-enoate
CID 5460648
4-[1H-imidazol-5-yl(methoxy)methyl]quinoline;dihydrochloride
CID 23499218
potassium 3-(1H-imidazol-5-yl)prop-2-enoate
CID 67892362
2-hydroxypropanoate;3-(1H-imidazol-5-yl)prop-2-enoate;manganese(2+)
CID 67331289
bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride
CID 67332546
(2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate
CID 10219609
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
5-(2,2,2-trifluoro-1-methoxyethyl)-1H-imidazole
CID 152974104
2-(1H-imidazol-5-yl)-2-(methylamino)acetic acid
CID 20699086

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate?
The IUPAC name of 5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate (CID 24848620) is 5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate.
What is the SMILES notation for 5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate?
The canonical SMILES for 5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate is COC(c1cnc[nH]1)c1cscc1Br.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of 5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate?
The InChIKey is UPQJFBQGNKKZTN-WLHGVMLRSA-L. The full InChI is InChI=1S/C9H9BrN2OS.C4H4O4/c1-13-9(8-2-11-5-12-8)6-3-14-4-7(6)10;5-3(6)1-2-4(7)8/h2-5,9H,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+.
What are the key properties of 5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate?
5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate has a molecular weight of 387.21 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate is sourced from PubChem (CID 24848620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).