2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid

C11H10N4O2S — CID 21226753

IUPAC2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid
SMILESCC(Sc1nc2cc3nc[nH]c3cc2[nH]1)C(=O)O
InChIInChI=1S/C11H10N4O2S/c1-5(10(16)17)18-11-14-8-2-6-7(13-4-12-6)3-9(8)15-11/h2-5H,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyUIBRSSKSXBUFAZ-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.00
Rot. Bonds3

About 2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid

2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid (PubChem CID 21226753) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid
PubChem CID21226753
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid
SMILESCC(Sc1nc2cc3nc[nH]c3cc2[nH]1)C(=O)O
InChIInChI=1S/C11H10N4O2S/c1-5(10(16)17)18-11-14-8-2-6-7(13-4-12-6)3-9(8)15-11/h2-5H,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyUIBRSSKSXBUFAZ-UHFFFAOYSA-N
XLogP2.00
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 650588
(2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 1322191
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135557037
2-(1-amino-1-oxopropan-2-yl)sulfanyl-3H-benzimidazole-5-carboxylic acid
CID 84615024
3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid
CID 116852980
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 41281946
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 55546879
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135435928
4-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoylamino]benzamide
CID 55532709

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid?
The IUPAC name of 2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid (CID 21226753) is 2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid is CC(Sc1nc2cc3nc[nH]c3cc2[nH]1)C(=O)O.
What is the InChIKey of 2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid?
The InChIKey is UIBRSSKSXBUFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-5(10(16)17)18-11-14-8-2-6-7(13-4-12-6)3-9(8)15-11/h2-5H,1H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid?
2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid has a molecular weight of 262.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroimidazo[4,5-f]benzimidazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 21226753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).