2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid

C12H14N2O4S — CID 104570586

IUPAC2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
SMILESCOc1cc2nc(CSCC(=O)O)[nH]c2cc1OC
InChIInChI=1S/C12H14N2O4S/c1-17-9-3-7-8(4-10(9)18-2)14-11(13-7)5-19-6-12(15)16/h3-4H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHZONOEUHWDONMQ-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.90
Rot. Bonds6

About 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid

2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid (PubChem CID 104570586) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
PubChem CID104570586
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
SMILESCOc1cc2nc(CSCC(=O)O)[nH]c2cc1OC
InChIInChI=1S/C12H14N2O4S/c1-17-9-3-7-8(4-10(9)18-2)14-11(13-7)5-19-6-12(15)16/h3-4H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHZONOEUHWDONMQ-UHFFFAOYSA-N
XLogP1.90
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-dimethoxy-1H-benzimidazol-2-yl)acetic acid
CID 61366087
2-(chloromethyl)-5,6-dimethoxy-1H-benzimidazole;hydrochloride
CID 75481538
2-benzyl-5,6-dimethoxy-1H-benzimidazole
CID 39158335
N-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]propan-2-amine
CID 55150957
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 583439
4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 66622080
2-[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)ethylamino]ethanol
CID 82336811
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 82337295
2-[(4,6-difluoro-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
CID 104570612
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid
CID 5220208
2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-N-(2-hydroxy-2-phenylethyl)acetamide
CID 135654138
5,6-dimethoxy-2-[2-(4-methylphenyl)ethyl]-1H-benzimidazole
CID 39158365

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid (CID 104570586) is 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid is COc1cc2nc(CSCC(=O)O)[nH]c2cc1OC.
What is the InChIKey of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid?
The InChIKey is HZONOEUHWDONMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-17-9-3-7-8(4-10(9)18-2)14-11(13-7)5-19-6-12(15)16/h3-4H,5-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid?
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid has a molecular weight of 282.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 104570586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).