ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate

C23H22N6O2S — CID 4295497

IUPACethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccccc2c2nc(CCn3c(C)nc4ccccc43)nn12
InChIInChI=1S/C23H22N6O2S/c1-3-31-21(30)14-32-23-25-17-9-5-4-8-16(17)22-26-20(27-29(22)23)12-13-28-15(2)24-18-10-6-7-11-19(18)28/h4-11H,3,12-14H2,1-2H3
InChIKeyYEXYVJSMFGYXPQ-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.83
Rot. Bonds7

About ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate

ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate (PubChem CID 4295497) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate
PubChem CID4295497
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Nameethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccccc2c2nc(CCn3c(C)nc4ccccc43)nn12
InChIInChI=1S/C23H22N6O2S/c1-3-31-21(30)14-32-23-25-17-9-5-4-8-16(17)22-26-20(27-29(22)23)12-13-28-15(2)24-18-10-6-7-11-19(18)28/h4-11H,3,12-14H2,1-2H3
InChIKeyYEXYVJSMFGYXPQ-UHFFFAOYSA-N
XLogP3.83
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4106445
2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 46253833
N-(3-ethoxypropyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 22423944
N-(3-methoxypropyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 22423942
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate
CID 20875693
2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 4144028
ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate
CID 46287068
hydrazinyl 3-(2-methylbenzimidazol-1-yl)propanoate
CID 66337324
N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(2-piperidin-1-ylethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
CID 126479086
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate (CID 4295497) is ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2ccccc2c2nc(CCn3c(C)nc4ccccc43)nn12.
What is the InChIKey of ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate?
The InChIKey is YEXYVJSMFGYXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-3-31-21(30)14-32-23-25-17-9-5-4-8-16(17)22-26-20(27-29(22)23)12-13-28-15(2)24-18-10-6-7-11-19(18)28/h4-11H,3,12-14H2,1-2H3.
What are the key properties of ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate?
ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate has a molecular weight of 446.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetate is sourced from PubChem (CID 4295497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).