5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid

C16H14N2O2S — CID 80727244

IUPAC5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1ccnc1-c1ccccc1
InChIInChI=1S/C16H14N2O2S/c1-11-13(9-14(21-11)16(19)20)10-18-8-7-17-15(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20)
InChIKeyURPJRZQUMGVZTI-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.67
Rot. Bonds4

About 5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 80727244) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID80727244
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1ccnc1-c1ccccc1
InChIInChI=1S/C16H14N2O2S/c1-11-13(9-14(21-11)16(19)20)10-18-8-7-17-15(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20)
InChIKeyURPJRZQUMGVZTI-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80730496
5-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63377944
5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 80731236
5-methyl-4-[(2-thiophen-2-ylimidazol-1-yl)methyl]thiophene-2-carbohydrazide
CID 80733692
methyl 5-methyl-4-[(2-pyrazin-2-ylimidazol-1-yl)methyl]thiophene-2-carboxylate
CID 71855079
5-[(2-phenylimidazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397272
2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560688
2-(2-phenylimidazol-1-yl)acetic acid
CID 3145945
2-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560539
2-[[2-(3-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560569
2-[[2-(3,5-dimethoxyphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560728
1-benzyl-2-phenylimidazole;formic acid
CID 158419728

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid (CID 80727244) is 5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1Cn1ccnc1-c1ccccc1.
What is the InChIKey of 5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is URPJRZQUMGVZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-11-13(9-14(21-11)16(19)20)10-18-8-7-17-15(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80727244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).