ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate

C13H14N2O3S — CID 69139924

IUPACethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C13H14N2O3S/c1-3-18-12(17)11(16)7-19-13-14-9-5-4-8(2)6-10(9)15-13/h4-6H,3,7H2,1-2H3,(H,14,15)
InChIKeyJEZTXSYLLKKVEC-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.10
Rot. Bonds5

About ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate

ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate (PubChem CID 69139924) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
PubChem CID69139924
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C13H14N2O3S/c1-3-18-12(17)11(16)7-19-13-14-9-5-4-8(2)6-10(9)15-13/h4-6H,3,7H2,1-2H3,(H,14,15)
InChIKeyJEZTXSYLLKKVEC-UHFFFAOYSA-N
XLogP2.10
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
N,N-diethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 891266
ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875441
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 51139881
methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate
CID 9198193
ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate
CID 9197989
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-1H-benzimidazole
CID 923736
N-[(2R)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522881
N-[(2S)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522885
N-cyclohexyl-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 23849471
2,2-dimethyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]propanamide
CID 2443532

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate (CID 69139924) is ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate is CCOC(=O)C(=O)CSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate?
The InChIKey is JEZTXSYLLKKVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-18-12(17)11(16)7-19-13-14-9-5-4-8(2)6-10(9)15-13/h4-6H,3,7H2,1-2H3,(H,14,15).
What are the key properties of ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate?
ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate has a molecular weight of 278.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate is sourced from PubChem (CID 69139924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).