ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate

C14H18N2O2S — CID 155778353

IUPACethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(SC)nc2ccccc21
InChIInChI=1S/C14H18N2O2S/c1-3-18-13(17)9-6-10-16-12-8-5-4-7-11(12)15-14(16)19-2/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyZXIKSZGKQOZOOQ-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.10
Rot. Bonds6

About ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate

ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate (PubChem CID 155778353) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
PubChem CID155778353
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nameethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(SC)nc2ccccc21
InChIInChI=1S/C14H18N2O2S/c1-3-18-13(17)9-6-10-16-12-8-5-4-7-11(12)15-14(16)19-2/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyZXIKSZGKQOZOOQ-UHFFFAOYSA-N
XLogP3.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
ethyl 4-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
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2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
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CID 71311005
ethyl 4-(1-propylbenzimidazol-2-yl)butanoate
CID 79754222
ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide
CID 86756600
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate
CID 51139099
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
ethyl 4-[2-(7-methyl-2-oxochromen-3-yl)benzimidazol-1-yl]butanoate
CID 169196902
ethyl 3-[2-(propylamino)benzimidazol-1-yl]propanoate
CID 82359735
ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
CID 84571450

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate (CID 155778353) is ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate is CCOC(=O)CCCn1c(SC)nc2ccccc21.
What is the InChIKey of ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate?
The InChIKey is ZXIKSZGKQOZOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-18-13(17)9-6-10-16-12-8-5-4-7-11(12)15-14(16)19-2/h4-5,7-8H,3,6,9-10H2,1-2H3.
What are the key properties of ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate?
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate has a molecular weight of 278.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate is sourced from PubChem (CID 155778353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).