ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate

C18H18N2O2S — CID 975431

IUPACethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-2-22-17(21)13-23-18-19-15-10-6-7-11-16(15)20(18)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyHGEWJVGTMUCUCQ-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.74
Rot. Bonds6

About ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate

ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate (PubChem CID 975431) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
PubChem CID975431
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Nameethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-2-22-17(21)13-23-18-19-15-10-6-7-11-16(15)20(18)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3
InChIKeyHGEWJVGTMUCUCQ-UHFFFAOYSA-N
XLogP3.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-phenyl-1H-1,3-benzodiazol-1-yl)acetic acid
CID 619876
(2-Benzyl-1H-benzimidazol-1-yl)acetic acid
CID 622352
3-[(1-Benzyl-1H-benzimidazol-2-yl)thio]-propanoic acid
CID 776881
9-Methyl-3-phenyl-2H-1-thia-4,4a-diaza-9-azonia-fluorene
CID 11958752
3-(1-Phenyl-1H-benzoimidazol-2-ylsulfanyl)-propionic acid
CID 614520
1-(2-methoxyethyl)-2-[(E)-2-phenylethenyl]benzimidazole
CID 5292997
[2-(Benzylthio)-1H-benzimidazol-1-yl]acetic acid
CID 810847
(2-sec-Butylsulfanyl-benzoimidazol-1-yl)-acetic acid
CID 2772439
methyl [2-(benzylsulfanyl)-1H-benzimidazol-1-yl]acetate
CID 3849497
[2-(Ethylthio)-1H-benzimidazol-1-yl]acetic acid
CID 675052
(1-Ethyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 720898
2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
CID 796323

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate (CID 975431) is ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate is CCOC(=O)CSc1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
The InChIKey is HGEWJVGTMUCUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-22-17(21)13-23-18-19-15-10-6-7-11-16(15)20(18)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate has a molecular weight of 326.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 975431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).