2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate

C15H21N3O2S — CID 14947189

IUPAC2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
SMILESCCN(CC)CCOC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C15H21N3O2S/c1-3-18(4-2)9-10-20-14(19)11-21-15-16-12-7-5-6-8-13(12)17-15/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyURUJMRGPKWCGTD-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.54
Rot. Bonds8

About 2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate

2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate (PubChem CID 14947189) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
PubChem CID14947189
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
SMILESCCN(CC)CCOC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C15H21N3O2S/c1-3-18(4-2)9-10-20-14(19)11-21-15-16-12-7-5-6-8-13(12)17-15/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyURUJMRGPKWCGTD-UHFFFAOYSA-N
XLogP2.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 30550229
2-(1H-benzimidazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 1282459
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
CID 1128221
ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 71296297
butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 2311538
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 3525067
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
2-(1H-benzimidazol-2-ylsulfanyl)-N-phenyl-N-propan-2-ylacetamide chloride
CID 21179427
ethyl 2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate
CID 42649490
ethyl (2S)-2-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-5-oxooxolane-2-carboxylate
CID 42535407
3-(1H-benzimidazol-2-yloxy)-N,N-diethylpropan-1-amine
CID 154216054
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The IUPAC name of 2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate (CID 14947189) is 2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The canonical SMILES for 2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate is CCN(CC)CCOC(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The InChIKey is URUJMRGPKWCGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-18(4-2)9-10-20-14(19)11-21-15-16-12-7-5-6-8-13(12)17-15/h5-8H,3-4,9-11H2,1-2H3,(H,16,17).
What are the key properties of 2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate has a molecular weight of 307.42 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 14947189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).