2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid

C16H18N2O2S — CID 115933628

IUPAC2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nc(C3CC3)n(CC3CCCS3)c12
InChIInChI=1S/C16H18N2O2S/c19-16(20)12-4-1-5-13-14(12)18(9-11-3-2-8-21-11)15(17-13)10-6-7-10/h1,4-5,10-11H,2-3,6-9H2,(H,19,20)
InChIKeyPOFBBNPQXUDPSK-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.51
Rot. Bonds4

About 2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid

2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid (PubChem CID 115933628) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
PubChem CID115933628
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nc(C3CC3)n(CC3CCCS3)c12
InChIInChI=1S/C16H18N2O2S/c19-16(20)12-4-1-5-13-14(12)18(9-11-3-2-8-21-11)15(17-13)10-6-7-10/h1,4-5,10-11H,2-3,6-9H2,(H,19,20)
InChIKeyPOFBBNPQXUDPSK-UHFFFAOYSA-N
XLogP3.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543930
2-cyclopropyl-3-(2,2-dimethylcyclopropyl)benzimidazole-4-carboxylic acid
CID 115933226
1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid
CID 115541979
2-cyclopropyl-3-(5-hydroxypentan-2-yl)benzimidazole-4-carboxylic acid
CID 115933617
2-cyclopropyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933092
2-(7-bromo-2-cyclopropylbenzimidazol-1-yl)acetic acid
CID 84815406
2-[(2-cyclobutylbenzimidazol-1-yl)methyl]benzoic acid
CID 94747736
3-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid
CID 112577070
3-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577362
2-(1-ethylpyrrolidin-2-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 117162401
2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 106326675
3-(3-methoxypropyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzimidazole-4-carboxylic acid
CID 123173642

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid (CID 115933628) is 2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid is O=C(O)c1cccc2nc(C3CC3)n(CC3CCCS3)c12.
What is the InChIKey of 2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid?
The InChIKey is POFBBNPQXUDPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-16(20)12-4-1-5-13-14(12)18(9-11-3-2-8-21-11)15(17-13)10-6-7-10/h1,4-5,10-11H,2-3,6-9H2,(H,19,20).
What are the key properties of 2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid?
2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).