2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid

C14H16N2O3S — CID 80996895

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESCCOc1ccc2nc(SC3CCC3C(=O)O)[nH]c2c1
InChIInChI=1S/C14H16N2O3S/c1-2-19-8-3-5-10-11(7-8)16-14(15-10)20-12-6-4-9(12)13(17)18/h3,5,7,9,12H,2,4,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXOPPGFAOROIKIN-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.92
Rot. Bonds5

About 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid (PubChem CID 80996895) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
PubChem CID80996895
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESCCOc1ccc2nc(SC3CCC3C(=O)O)[nH]c2c1
InChIInChI=1S/C14H16N2O3S/c1-2-19-8-3-5-10-11(7-8)16-14(15-10)20-12-6-4-9(12)13(17)18/h3,5,7,9,12H,2,4,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXOPPGFAOROIKIN-UHFFFAOYSA-N
XLogP2.92
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80997558
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one
CID 64715864
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 41037543
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 41037870
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 4816437
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid
CID 6931602
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 6961706
1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 9018991

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid (CID 80996895) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid is CCOc1ccc2nc(SC3CCC3C(=O)O)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The InChIKey is XOPPGFAOROIKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-19-8-3-5-10-11(7-8)16-14(15-10)20-12-6-4-9(12)13(17)18/h3,5,7,9,12H,2,4,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid?
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).