5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid

C12H14N2O2S — CID 79738987

IUPAC5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid
SMILESCCCn1ccnc1Cc1cc(C(=O)O)cs1
InChIInChI=1S/C12H14N2O2S/c1-2-4-14-5-3-13-11(14)7-10-6-9(8-17-10)12(15)16/h3,5-6,8H,2,4,7H2,1H3,(H,15,16)
InChIKeyHAFUYGGCOMSVLT-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.64
Rot. Bonds5

About 5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid

5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid (PubChem CID 79738987) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid
PubChem CID79738987
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid
SMILESCCCn1ccnc1Cc1cc(C(=O)O)cs1
InChIInChI=1S/C12H14N2O2S/c1-2-4-14-5-3-13-11(14)7-10-6-9(8-17-10)12(15)16/h3,5-6,8H,2,4,7H2,1H3,(H,15,16)
InChIKeyHAFUYGGCOMSVLT-UHFFFAOYSA-N
XLogP2.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-[(1-propylimidazol-2-yl)methyl]benzoic acid
CID 114020606
2-[(1-propylimidazol-2-yl)methyl]pentanoic acid
CID 83043652
5-[1-(1-ethylimidazol-2-yl)ethylcarbamoyl]thiophene-3-carboxylic acid
CID 166275403
5-amino-5-methyl-1-(1-propylimidazol-2-yl)hexan-2-one
CID 116571370
1-(3,4-dimethylphenyl)-3-(1-propylimidazol-2-yl)propan-2-one
CID 79744738
methyl 2-hydroxy-3-(1-propylimidazol-2-yl)propanoate
CID 79744437
N,2,2-trimethyl-3-[(1-propylimidazol-2-yl)methylamino]propanamide
CID 114167139
3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline
CID 79737831
5-[(1-ethylimidazol-2-yl)methyl]furan-2-carboxylic acid
CID 79738810
1-(4-aminophenyl)-2-(1-propylimidazol-2-yl)ethanone
CID 22938877
(E)-1-(1-propylimidazol-2-yl)pent-3-en-2-one
CID 103453243
3-hydroxy-1-(1-propylimidazol-2-yl)pentan-2-one
CID 103452891

Frequently Asked Questions

What is the IUPAC name of 5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid (CID 79738987) is 5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid is CCCn1ccnc1Cc1cc(C(=O)O)cs1.
What is the InChIKey of 5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid?
The InChIKey is HAFUYGGCOMSVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-4-14-5-3-13-11(14)7-10-6-9(8-17-10)12(15)16/h3,5-6,8H,2,4,7H2,1H3,(H,15,16).
What are the key properties of 5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid?
5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-propylimidazol-2-yl)methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 79738987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).