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

C14H14N2O4S-2 — CID 24848635

IUPAC(E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole
SMILESCc1cscc1C(C)c1cnc[nH]1.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/C10H12N2S.C4H4O4/c1-7-4-13-5-9(7)8(2)10-3-11-6-12-10;5-3(6)1-2-4(7)8/h3-6,8H,1-2H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+
InChIKeyRFYQZGZNWZRKLZ-WLHGVMLRSA-L
MW306.34 g/mol
LogP-0.03
Rot. Bonds4

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

(E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole (PubChem CID 24848635) has the molecular formula C14H14N2O4S-2 and a molecular weight of 306.34 g/mol. Its IUPAC name is (E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name(E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole
PubChem CID24848635
Molecular FormulaC14H14N2O4S-2
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole
SMILESCc1cscc1C(C)c1cnc[nH]1.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/C10H12N2S.C4H4O4/c1-7-4-13-5-9(7)8(2)10-3-11-6-12-10;5-3(6)1-2-4(7)8/h3-6,8H,1-2H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+
InChIKeyRFYQZGZNWZRKLZ-WLHGVMLRSA-L
XLogP-0.03
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.03
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

5-[(4-bromothiophen-3-yl)-methoxymethyl]-1H-imidazole;(E)-but-2-enedioate
CID 24848620
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
CID 155150082
5-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1H-imidazole
CID 171381974
(E)-but-2-enedioic acid;4-[1-(1H-imidazol-5-yl)ethyl]-5,6,7,8-tetrahydroquinoline
CID 68783579
3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid
CID 154036671
2-hydroxypropanoate;3-(1H-imidazol-5-yl)prop-2-enoate;manganese(2+)
CID 67331289
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate
CID 56942165
(E)-but-2-enedioate;5-(thiophen-3-ylmethyl)-1H-imidazole
CID 24848640
3-(1H-imidazol-5-yl)prop-2-enoate
CID 5460648
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
[3-[1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methanol
CID 14950643
5-[1-(3-methylthiophen-2-yl)ethyl]-1H-imidazole;hydrochloride
CID 19961030

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole?
The IUPAC name of (E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole (CID 24848635) is (E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole.
What is the SMILES notation for (E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole?
The canonical SMILES for (E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole is Cc1cscc1C(C)c1cnc[nH]1.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of (E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole?
The InChIKey is RFYQZGZNWZRKLZ-WLHGVMLRSA-L. The full InChI is InChI=1S/C10H12N2S.C4H4O4/c1-7-4-13-5-9(7)8(2)10-3-11-6-12-10;5-3(6)1-2-4(7)8/h3-6,8H,1-2H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+.
What are the key properties of (E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole?
(E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole has a molecular weight of 306.34 g/mol, XLogP of -0.03, 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-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole is sourced from PubChem (CID 24848635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).