(E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid

C19H15N3O3S — CID 102050955

IUPAC(E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2cn(C)c(-c3ccc(/C=C(\C#N)C(=O)O)s3)n2)cc1
InChIInChI=1S/C19H15N3O3S/c1-22-11-16(12-3-5-14(25-2)6-4-12)21-18(22)17-8-7-15(26-17)9-13(10-20)19(23)24/h3-9,11H,1-2H3,(H,23,24)/b13-9+
InChIKeyNRBWJEHGZPSYCS-UKTHLTGXSA-N
MW365.41 g/mol
LogP3.82
Rot. Bonds5

About (E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102050955) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102050955
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name(E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2cn(C)c(-c3ccc(/C=C(\C#N)C(=O)O)s3)n2)cc1
InChIInChI=1S/C19H15N3O3S/c1-22-11-16(12-3-5-14(25-2)6-4-12)21-18(22)17-8-7-15(26-17)9-13(10-20)19(23)24/h3-9,11H,1-2H3,(H,23,24)/b13-9+
InChIKeyNRBWJEHGZPSYCS-UKTHLTGXSA-N
XLogP3.82
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
(E)-2-cyano-3-[5-[4-methoxy-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3-thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102288220
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
CID 87516236
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid
CID 122699741
(Z)-3-[5-[5-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-2-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-hexylimidazol-4-yl]thiophen-3-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838913
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 102050955) is (E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid is COc1ccc(-c2cn(C)c(-c3ccc(/C=C(\C#N)C(=O)O)s3)n2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is NRBWJEHGZPSYCS-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-22-11-16(12-3-5-14(25-2)6-4-12)21-18(22)17-8-7-15(26-17)9-13(10-20)19(23)24/h3-9,11H,1-2H3,(H,23,24)/b13-9+.
What are the key properties of (E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 365.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-(4-methoxyphenyl)-1-methylimidazol-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102050955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).