3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid

C13H12N2O2S — CID 77113620

IUPAC3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)C(=Cc1cncn1C1CC1)c1cccs1
InChIInChI=1S/C13H12N2O2S/c16-13(17)11(12-2-1-5-18-12)6-10-7-14-8-15(10)9-3-4-9/h1-2,5-9H,3-4H2,(H,16,17)
InChIKeyGZRHAMJFQMSVTG-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.90
Rot. Bonds4

About 3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid

3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 77113620) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID77113620
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)C(=Cc1cncn1C1CC1)c1cccs1
InChIInChI=1S/C13H12N2O2S/c16-13(17)11(12-2-1-5-18-12)6-10-7-14-8-15(10)9-3-4-9/h1-2,5-9H,3-4H2,(H,16,17)
InChIKeyGZRHAMJFQMSVTG-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Benzyl-2-butyl-3H-imidazol-4-yl)-2-thiophen-2-ylmethyl-acrylic acid
CID 14952903
5-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 20604697
methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 10949177
(Z)-3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 19387320
(E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid
CID 19936856
(Z)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid
CID 22853583
3-(1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 53727507
5-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 54057187
3-[2-Butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54094939
3-[2-Butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoic acid
CID 54184121
(E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67884979
ethyl (E)-3-(2-butyl-1-propylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 69918610

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of 3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid (CID 77113620) is 3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for 3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for 3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid is O=C(O)C(=Cc1cncn1C1CC1)c1cccs1.
What is the InChIKey of 3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is GZRHAMJFQMSVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-13(17)11(12-2-1-5-18-12)6-10-7-14-8-15(10)9-3-4-9/h1-2,5-9H,3-4H2,(H,16,17).
What are the key properties of 3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid?
3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 260.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylimidazol-4-yl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 77113620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).