1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol

C21H26N2O5S — CID 24687104

IUPAC1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol
SMILESCCOc1ccc2nc(SCC(O)COCc3ccc(OC)c(OC)c3)[nH]c2c1
InChIInChI=1S/C21H26N2O5S/c1-4-28-16-6-7-17-18(10-16)23-21(22-17)29-13-15(24)12-27-11-14-5-8-19(25-2)20(9-14)26-3/h5-10,15,24H,4,11-13H2,1-3H3,(H,22,23)
InChIKeyRSFHXBPVRWKKPY-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.65
Rot. Bonds11

About 1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol

1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol (PubChem CID 24687104) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol
PubChem CID24687104
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol
SMILESCCOc1ccc2nc(SCC(O)COCc3ccc(OC)c(OC)c3)[nH]c2c1
InChIInChI=1S/C21H26N2O5S/c1-4-28-16-6-7-17-18(10-16)23-21(22-17)29-13-15(24)12-27-11-14-5-8-19(25-2)20(9-14)26-3/h5-10,15,24H,4,11-13H2,1-3H3,(H,22,23)
InChIKeyRSFHXBPVRWKKPY-UHFFFAOYSA-N
XLogP3.65
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol with MolForge

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Related Compounds

1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 60670681
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide
CID 43369001
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(ethylamino)propan-1-ol
CID 64820422
1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol
CID 107263368
6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole
CID 65491332
1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
CID 107264062
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propylamino)propan-1-ol
CID 64821086

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol (CID 24687104) is 1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol is CCOc1ccc2nc(SCC(O)COCc3ccc(OC)c(OC)c3)[nH]c2c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol?
The InChIKey is RSFHXBPVRWKKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-28-16-6-7-17-18(10-16)23-21(22-17)29-13-15(24)12-27-11-14-5-8-19(25-2)20(9-14)26-3/h5-10,15,24H,4,11-13H2,1-3H3,(H,22,23).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol?
1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol has a molecular weight of 418.52 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methoxy]-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 24687104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).