2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid

C16H16N2O2S — CID 82774746

IUPAC2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCCCc1nc2ccc(C(=O)O)cc2n1Cc1ccsc1
InChIInChI=1S/C16H16N2O2S/c1-2-3-15-17-13-5-4-12(16(19)20)8-14(13)18(15)9-11-6-7-21-10-11/h4-8,10H,2-3,9H2,1H3,(H,19,20)
InChIKeyVVAGQIWYHQPPFU-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.80
Rot. Bonds5

About 2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid

2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 82774746) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID82774746
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCCCc1nc2ccc(C(=O)O)cc2n1Cc1ccsc1
InChIInChI=1S/C16H16N2O2S/c1-2-3-15-17-13-5-4-12(16(19)20)8-14(13)18(15)9-11-6-7-21-10-11/h4-8,10H,2-3,9H2,1H3,(H,19,20)
InChIKeyVVAGQIWYHQPPFU-UHFFFAOYSA-N
XLogP3.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 63246728
3-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 82770724
3-(2-methylbutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 82790362
2-propyl-1-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63823909
1-methyl-2-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 63891340
2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82774350
2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82773669
3-(oxolan-3-ylmethyl)-2-propylbenzimidazole-5-carboxylic acid
CID 82774632
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
2-[(4-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 10644374
3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid
CID 82769223
2-(2-chloroethyl)-1-(thiophen-3-ylmethyl)benzimidazole
CID 63246452

Frequently Asked Questions

What is the IUPAC name of 2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid (CID 82774746) is 2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid is CCCc1nc2ccc(C(=O)O)cc2n1Cc1ccsc1.
What is the InChIKey of 2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is VVAGQIWYHQPPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-2-3-15-17-13-5-4-12(16(19)20)8-14(13)18(15)9-11-6-7-21-10-11/h4-8,10H,2-3,9H2,1H3,(H,19,20).
What are the key properties of 2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid?
2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82774746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).