ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate

C15H20N2O3S — CID 79004757

IUPACethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate
SMILESCCCC(Sc1nc2ccc(OC)cc2[nH]1)C(=O)OCC
InChIInChI=1S/C15H20N2O3S/c1-4-6-13(14(18)20-5-2)21-15-16-11-8-7-10(19-3)9-12(11)17-15/h7-9,13H,4-6H2,1-3H3,(H,16,17)
InChIKeyCTCKBUILQIPDRR-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.40
Rot. Bonds7

About ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate

ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate (PubChem CID 79004757) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate
PubChem CID79004757
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate
SMILESCCCC(Sc1nc2ccc(OC)cc2[nH]1)C(=O)OCC
InChIInChI=1S/C15H20N2O3S/c1-4-6-13(14(18)20-5-2)21-15-16-11-8-7-10(19-3)9-12(11)17-15/h7-9,13H,4-6H2,1-3H3,(H,16,17)
InChIKeyCTCKBUILQIPDRR-UHFFFAOYSA-N
XLogP3.40
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-1-ol
CID 114370156
4,4,4-trifluoro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 63098932
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
(2S)-2-(4-fluorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 40808613
N'-hydroxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanimidamide
CID 76915209
(2S)-N-benzyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7152425
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
6-methoxy-2-(1-phenylethylsulfanyl)-1H-benzimidazole
CID 112775399
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate
CID 92644423
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 62901634
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925541

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate?
The IUPAC name of ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate (CID 79004757) is ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate.
What is the SMILES notation for ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate?
The canonical SMILES for ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate is CCCC(Sc1nc2ccc(OC)cc2[nH]1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate?
The InChIKey is CTCKBUILQIPDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-4-6-13(14(18)20-5-2)21-15-16-11-8-7-10(19-3)9-12(11)17-15/h7-9,13H,4-6H2,1-3H3,(H,16,17).
What are the key properties of ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate?
ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate has a molecular weight of 308.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate is sourced from PubChem (CID 79004757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).