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

C16H20N2O4S — CID 18923861

IUPAC(E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole
SMILESCCc1cc(Cc2cnc[nH]2)c(CC)s1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H16N2S.C4H4O4/c1-3-11-6-9(12(4-2)15-11)5-10-7-13-8-14-10;5-3(6)1-2-4(7)8/h6-8H,3-5H2,1-2H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAFOLDXIGCWUIFT-WLHGVMLRSA-N
MW336.41 g/mol
LogP2.90
Rot. Bonds6

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

(E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole (PubChem CID 18923861) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole
PubChem CID18923861
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole
SMILESCCc1cc(Cc2cnc[nH]2)c(CC)s1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H16N2S.C4H4O4/c1-3-11-6-9(12(4-2)15-11)5-10-7-13-8-14-10;5-3(6)1-2-4(7)8/h6-8H,3-5H2,1-2H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyAFOLDXIGCWUIFT-WLHGVMLRSA-N
XLogP2.90
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.90
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-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole?
The IUPAC name of (E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole (CID 18923861) is (E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole?
The canonical SMILES for (E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole is CCc1cc(Cc2cnc[nH]2)c(CC)s1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole?
The InChIKey is AFOLDXIGCWUIFT-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H16N2S.C4H4O4/c1-3-11-6-9(12(4-2)15-11)5-10-7-13-8-14-10;5-3(6)1-2-4(7)8/h6-8H,3-5H2,1-2H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole?
(E)-but-2-enedioic acid;5-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole has a molecular weight of 336.41 g/mol, XLogP of 2.90, 6 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-[(2,5-diethylthiophen-3-yl)methyl]-1H-imidazole is sourced from PubChem (CID 18923861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).