methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate

C17H19N3O3S — CID 71854201

IUPACmethyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(NCC(C)O)nc3ccccc32)s1
InChIInChI=1S/C17H19N3O3S/c1-11(21)9-18-17-19-13-5-3-4-6-14(13)20(17)10-12-7-8-15(24-12)16(22)23-2/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
InChIKeyWXKJBZRHWIJLFZ-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.73
Rot. Bonds6

About methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate

methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 71854201) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate
PubChem CID71854201
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(NCC(C)O)nc3ccccc32)s1
InChIInChI=1S/C17H19N3O3S/c1-11(21)9-18-17-19-13-5-3-4-6-14(13)20(17)10-12-7-8-15(24-12)16(22)23-2/h3-8,11,21H,9-10H2,1-2H3,(H,18,19)
InChIKeyWXKJBZRHWIJLFZ-UHFFFAOYSA-N
XLogP2.73
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-[(5-chloro-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propan-2-ol
CID 75478647
(2S)-1-[[1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]benzimidazol-2-yl]amino]propan-2-ol
CID 94140396
N-benzyl-2-[2-(2-hydroxypropylamino)benzimidazol-1-yl]acetamide
CID 46796492
2-[2-(2-hydroxypropylamino)benzimidazol-1-yl]-N-pentan-3-ylacetamide
CID 42971097
1-[[1-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]benzimidazol-2-yl]amino]propan-2-ol
CID 111523534
2-[2-[[(2R)-2-hydroxypropyl]amino]benzimidazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 92852643
1-[[1-(3-propan-2-ylsulfonylpropyl)benzimidazol-2-yl]amino]propan-2-ol
CID 71920348
2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 7024444
2-[2-(2-hydroxypropylamino)benzimidazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 5187497
1-[[1-[(1-cyclopentylpyrazol-3-yl)methyl]benzimidazol-2-yl]amino]propan-2-ol
CID 71968759
1-(2,3-dihydroindol-1-yl)-2-[2-(2-hydroxypropylamino)benzimidazol-1-yl]ethanone
CID 4781683
N-[(4-fluorophenyl)methyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide
CID 92852670

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate (CID 71854201) is methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate is COC(=O)c1ccc(Cn2c(NCC(C)O)nc3ccccc32)s1.
What is the InChIKey of methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is WXKJBZRHWIJLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11(21)9-18-17-19-13-5-3-4-6-14(13)20(17)10-12-7-8-15(24-12)16(22)23-2/h3-8,11,21H,9-10H2,1-2H3,(H,18,19).
What are the key properties of methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate?
methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(2-hydroxypropylamino)benzimidazol-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 71854201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).