3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid

C12H12N2O2S — CID 76975064

IUPAC3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ccnc1-c1cccs1
InChIInChI=1S/C12H12N2O2S/c1-9(7-11(15)16)8-14-5-4-13-12(14)10-3-2-6-17-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyXRCPWOYMYHUJAD-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.64
Rot. Bonds4

About 3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid

3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid (PubChem CID 76975064) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid
PubChem CID76975064
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ccnc1-c1cccs1
InChIInChI=1S/C12H12N2O2S/c1-9(7-11(15)16)8-14-5-4-13-12(14)10-3-2-6-17-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyXRCPWOYMYHUJAD-UHFFFAOYSA-N
XLogP2.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid (CID 76975064) is 3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid is CC(=CC(=O)O)Cn1ccnc1-c1cccs1.
What is the InChIKey of 3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid?
The InChIKey is XRCPWOYMYHUJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-9(7-11(15)16)8-14-5-4-13-12(14)10-3-2-6-17-10/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid?
3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-thiophen-2-ylimidazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 76975064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).