(E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole

C12H10N2O4S-2 — CID 24848640

IUPAC(E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole
SMILESO=C([O-])/C=C/C(=O)[O-].c1ncc(Cc2ccsc2)[nH]1
InChIInChI=1S/C8H8N2S.C4H4O4/c1-2-11-5-7(1)3-8-4-9-6-10-8;5-3(6)1-2-4(7)8/h1-2,4-6H,3H2,(H,9,10);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+
InChIKeyTVOFNFIHOMKWAP-WLHGVMLRSA-L
MW278.29 g/mol
LogP-0.90
Rot. Bonds4

About (E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole

(E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole (PubChem CID 24848640) has the molecular formula C12H10N2O4S-2 and a molecular weight of 278.29 g/mol. Its IUPAC name is (E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole.

Molecular Properties

Compound Name(E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole
PubChem CID24848640
Molecular FormulaC12H10N2O4S-2
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name(E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole
SMILESO=C([O-])/C=C/C(=O)[O-].c1ncc(Cc2ccsc2)[nH]1
InChIInChI=1S/C8H8N2S.C4H4O4/c1-2-11-5-7(1)3-8-4-9-6-10-8;5-3(6)1-2-4(7)8/h1-2,4-6H,3H2,(H,9,10);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+
InChIKeyTVOFNFIHOMKWAP-WLHGVMLRSA-L
XLogP-0.90
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777527
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione
CID 15282255
2-(1H-imidazol-5-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 64988759
3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244544
potassium 3-(1H-imidazol-5-yl)prop-2-enoate
CID 67892362
bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride
CID 67332546
(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide
CID 87971173
4-(1H-imidazol-5-ylmethoxy)-1-(thiophen-3-ylmethyl)piperidine
CID 11288932
5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate
CID 24848620
(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22798985
sodium 2-oxo-3-thiophen-3-ylpropanoate
CID 59933677
[4-(1H-imidazol-5-ylmethyl)phenyl]methyl N-phenylcarbamate
CID 23368213

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole?
The IUPAC name of (E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole (CID 24848640) is (E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole.
What is the SMILES notation for (E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole?
The canonical SMILES for (E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole is O=C([O-])/C=C/C(=O)[O-].c1ncc(Cc2ccsc2)[nH]1.
What is the InChIKey of (E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole?
The InChIKey is TVOFNFIHOMKWAP-WLHGVMLRSA-L. The full InChI is InChI=1S/C8H8N2S.C4H4O4/c1-2-11-5-7(1)3-8-4-9-6-10-8;5-3(6)1-2-4(7)8/h1-2,4-6H,3H2,(H,9,10);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+.
What are the key properties of (E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole?
(E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole has a molecular weight of 278.29 g/mol, XLogP of -0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole is sourced from PubChem (CID 24848640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).