(E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole

C15H18N2O4S — CID 18923851

IUPAC(E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole
SMILESCCc1cscc1C(C)c1cnc[nH]1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H14N2S.C4H4O4/c1-3-9-5-14-6-10(9)8(2)11-4-12-7-13-11;5-3(6)1-2-4(7)8/h4-8H,3H2,1-2H3,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKBBMSQLVYAJARC-WLHGVMLRSA-N
MW322.39 g/mol
LogP2.90
Rot. Bonds5

About (E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole

(E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole (PubChem CID 18923851) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole
PubChem CID18923851
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole
SMILESCCc1cscc1C(C)c1cnc[nH]1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H14N2S.C4H4O4/c1-3-9-5-14-6-10(9)8(2)11-4-12-7-13-11;5-3(6)1-2-4(7)8/h4-8H,3H2,1-2H3,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKBBMSQLVYAJARC-WLHGVMLRSA-N
XLogP2.90
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
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-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole?
The IUPAC name of (E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole (CID 18923851) is (E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole?
The canonical SMILES for (E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole is CCc1cscc1C(C)c1cnc[nH]1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole?
The InChIKey is KBBMSQLVYAJARC-WLHGVMLRSA-N. The full InChI is InChI=1S/C11H14N2S.C4H4O4/c1-3-9-5-14-6-10(9)8(2)11-4-12-7-13-11;5-3(6)1-2-4(7)8/h4-8H,3H2,1-2H3,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole?
(E)-but-2-enedioic acid;5-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole has a molecular weight of 322.39 g/mol, XLogP of 2.90, 5 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-[1-(4-ethylthiophen-3-yl)ethyl]-1H-imidazole is sourced from PubChem (CID 18923851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).