(E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole

C13H14N2O4S — CID 18923854

IUPAC(E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole
SMILESCc1sccc1Cc1cnc[nH]1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H10N2S.C4H4O4/c1-7-8(2-3-12-7)4-9-5-10-6-11-9;5-3(6)1-2-4(7)8/h2-3,5-6H,4H2,1H3,(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUKLOYANRJZFHHU-WLHGVMLRSA-N
MW294.33 g/mol
LogP2.08
Rot. Bonds4

About (E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole

(E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole (PubChem CID 18923854) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole
PubChem CID18923854
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name(E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole
SMILESCc1sccc1Cc1cnc[nH]1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H10N2S.C4H4O4/c1-7-8(2-3-12-7)4-9-5-10-6-11-9;5-3(6)1-2-4(7)8/h2-3,5-6H,4H2,1H3,(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUKLOYANRJZFHHU-WLHGVMLRSA-N
XLogP2.08
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole?
The IUPAC name of (E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole (CID 18923854) is (E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole?
The canonical SMILES for (E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole is Cc1sccc1Cc1cnc[nH]1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole?
The InChIKey is UKLOYANRJZFHHU-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H10N2S.C4H4O4/c1-7-8(2-3-12-7)4-9-5-10-6-11-9;5-3(6)1-2-4(7)8/h2-3,5-6H,4H2,1H3,(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole?
(E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole has a molecular weight of 294.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[(2-methylthiophen-3-yl)methyl]-1H-imidazole is sourced from PubChem (CID 18923854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).