ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate

C18H15N3O4S — CID 145137231

IUPACethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(/C=C/c2ccc(-n3ccnc3)cc2)s1
InChIInChI=1S/C18H15N3O4S/c1-2-25-18(22)17-11-15(21(23)24)16(26-17)8-5-13-3-6-14(7-4-13)20-10-9-19-12-20/h3-12H,2H2,1H3/b8-5+
InChIKeyNGYKFQVNABACHF-VMPITWQZSA-N
MW369.40 g/mol
LogP4.19
Rot. Bonds6

About ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate

ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate (PubChem CID 145137231) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate
PubChem CID145137231
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Nameethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(/C=C/c2ccc(-n3ccnc3)cc2)s1
InChIInChI=1S/C18H15N3O4S/c1-2-25-18(22)17-11-15(21(23)24)16(26-17)8-5-13-3-6-14(7-4-13)20-10-9-19-12-20/h3-12H,2H2,1H3/b8-5+
InChIKeyNGYKFQVNABACHF-VMPITWQZSA-N
XLogP4.19
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate
CID 70196275
ethyl 3-imidazol-1-yl-5-nitrobenzoate
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methyl 4-nitro-5-(2-pyridin-3-ylethenyl)thiophene-2-carboxylate
CID 75312460
ethyl 4-ethyl-5-(4-imidazol-1-ylphenyl)thieno[3,2-b]pyrrole-2-carboxylate
CID 145137227
ethyl 3-imidazol-1-yl-2-nitrobenzoate
CID 59587735
1-(4-ethoxyphenyl)imidazole;nitric acid
CID 24839007
(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569691
5-imidazol-1-yl-2-nitrobenzamide
CID 19709767
tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate
CID 18695442
1-(3-but-1-ynyl-4-nitrophenyl)imidazole
CID 145051066
1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 118952426
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate (CID 145137231) is ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])c(/C=C/c2ccc(-n3ccnc3)cc2)s1.
What is the InChIKey of ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate?
The InChIKey is NGYKFQVNABACHF-VMPITWQZSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-2-25-18(22)17-11-15(21(23)24)16(26-17)8-5-13-3-6-14(7-4-13)20-10-9-19-12-20/h3-12H,2H2,1H3/b8-5+.
What are the key properties of ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate?
ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate has a molecular weight of 369.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate is sourced from PubChem (CID 145137231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).