2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid

C19H26N2O4S — CID 69316806

IUPAC2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCCOC(=O)CCCSc1nc2ccccc2n1C(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H26N2O4S/c1-5-25-15(22)11-8-12-26-18-20-13-9-6-7-10-14(13)21(18)16(17(23)24)19(2,3)4/h6-7,9-10,16H,5,8,11-12H2,1-4H3,(H,23,24)
InChIKeyIZYKUXGUFKPJGL-UHFFFAOYSA-N
MW378.49 g/mol
LogP4.14
Rot. Bonds8

About 2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid

2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 69316806) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
PubChem CID69316806
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCCOC(=O)CCCSc1nc2ccccc2n1C(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H26N2O4S/c1-5-25-15(22)11-8-12-26-18-20-13-9-6-7-10-14(13)21(18)16(17(23)24)19(2,3)4/h6-7,9-10,16H,5,8,11-12H2,1-4H3,(H,23,24)
InChIKeyIZYKUXGUFKPJGL-UHFFFAOYSA-N
XLogP4.14
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid
CID 69319677
2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69318680
3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69319601
3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69314945
3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69470003
2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69315670
3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69314076
ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate
CID 51280111
2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316559
2-[1-(3,3-dimethylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 104828968
ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate
CID 42805882
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid (CID 69316806) is 2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid is CCOC(=O)CCCSc1nc2ccccc2n1C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is IZYKUXGUFKPJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-5-25-15(22)11-8-12-26-18-20-13-9-6-7-10-14(13)21(18)16(17(23)24)19(2,3)4/h6-7,9-10,16H,5,8,11-12H2,1-4H3,(H,23,24).
What are the key properties of 2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid?
2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 378.49 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69316806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).