methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate

C14H18N2O3S — CID 43400753

IUPACmethyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
SMILESCCOc1ccc2nc(SCC(C)C(=O)OC)[nH]c2c1
InChIInChI=1S/C14H18N2O3S/c1-4-19-10-5-6-11-12(7-10)16-14(15-11)20-8-9(2)13(17)18-3/h5-7,9H,4,8H2,1-3H3,(H,15,16)
InChIKeyCEVVCLNXYDRJCQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.86
Rot. Bonds6

About methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate

methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate (PubChem CID 43400753) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
PubChem CID43400753
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Namemethyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
SMILESCCOc1ccc2nc(SCC(C)C(=O)OC)[nH]c2c1
InChIInChI=1S/C14H18N2O3S/c1-4-19-10-5-6-11-12(7-10)16-14(15-11)20-8-9(2)13(17)18-3/h5-7,9H,4,8H2,1-3H3,(H,15,16)
InChIKeyCEVVCLNXYDRJCQ-UHFFFAOYSA-N
XLogP2.86
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide
CID 43369001
1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 60670681
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(ethylamino)propan-1-ol
CID 64820422
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 4816437
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol
CID 64821086
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
5-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]pentanehydrazide
CID 63582635
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine
CID 64621940
methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875615

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate (CID 43400753) is methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate is CCOc1ccc2nc(SCC(C)C(=O)OC)[nH]c2c1.
What is the InChIKey of methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate?
The InChIKey is CEVVCLNXYDRJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-4-19-10-5-6-11-12(7-10)16-14(15-11)20-8-9(2)13(17)18-3/h5-7,9H,4,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate?
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate has a molecular weight of 294.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 43400753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).