2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid

C16H20N2O2S — CID 115543930

IUPAC2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1CC1CCCS1
InChIInChI=1S/C16H20N2O2S/c1-10(2)15-17-14-12(16(19)20)6-3-7-13(14)18(15)9-11-5-4-8-21-11/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,19,20)
InChIKeyXRARAASDIAIOEZ-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.75
Rot. Bonds4

About 2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid

2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid (PubChem CID 115543930) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
PubChem CID115543930
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1CC1CCCS1
InChIInChI=1S/C16H20N2O2S/c1-10(2)15-17-14-12(16(19)20)6-3-7-13(14)18(15)9-11-5-4-8-21-11/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,19,20)
InChIKeyXRARAASDIAIOEZ-UHFFFAOYSA-N
XLogP3.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxylic acid
CID 115542946
1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 83113788
1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid
CID 115541979
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid
CID 115543585
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543992
2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
CID 115933628
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543871
1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106407541
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470
2-methyl-1-[(2-methylcyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 107420058
2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid
CID 115543040
1-(cyclobutylmethyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543043

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid (CID 115543930) is 2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid is CC(C)c1nc2c(C(=O)O)cccc2n1CC1CCCS1.
What is the InChIKey of 2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid?
The InChIKey is XRARAASDIAIOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10(2)15-17-14-12(16(19)20)6-3-7-13(14)18(15)9-11-5-4-8-21-11/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid?
2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid has a molecular weight of 304.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).