2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid

C16H10ClN3O2S — CID 58387142

IUPAC2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(Cl)c(C#Cc3cccnc3)cc2[nH]1
InChIInChI=1S/C16H10ClN3O2S/c17-12-7-14-13(19-16(20-14)23-9-15(21)22)6-11(12)4-3-10-2-1-5-18-8-10/h1-2,5-8H,9H2,(H,19,20)(H,21,22)
InChIKeyVBOFDJXCZIMCRJ-UHFFFAOYSA-N
MW343.80 g/mol
LogP3.19
Rot. Bonds3

About 2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid

2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 58387142) has the molecular formula C16H10ClN3O2S and a molecular weight of 343.80 g/mol. Its IUPAC name is 2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID58387142
Molecular FormulaC16H10ClN3O2S
Molecular Weight343.80 g/mol
Exact Mass343.02
IUPAC Name2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(Cl)c(C#Cc3cccnc3)cc2[nH]1
InChIInChI=1S/C16H10ClN3O2S/c17-12-7-14-13(19-16(20-14)23-9-15(21)22)6-11(12)4-3-10-2-1-5-18-8-10/h1-2,5-8H,9H2,(H,19,20)(H,21,22)
InChIKeyVBOFDJXCZIMCRJ-UHFFFAOYSA-N
XLogP3.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-Biphenyl-4-yl-6-chloro-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 46190896
(6-Chloro-5-phenylethynyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 46190897
2-[5-(6-methyl-1H-benzimidazol-2-yl)pyridin-2-yl]sulfanylacetic acid
CID 648578
N-(2-chloropyridin-3-yl)-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2521362
N-(3-Chloro-4-methylphenyl)-2-{3H-imidazo[4,5-C]pyridin-2-ylsulfanyl}butanamide
CID 20890963
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2046793
2-{[(2-Chlorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridine
CID 4058809
5,6-dichloro-2-(4-pyridylmethylsulfanyl)-1H-benzimidazole
CID 23654174
6-chloro-2-[(3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 10828316
2-[[(4-Chloro-3-methyl-2-pyridinyl)methyl]thio]-1H-benzimidazole
CID 11522109
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 1957566
2-[[5-chloro-6-[2-(4-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387101

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 58387142) is 2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2cc(Cl)c(C#Cc3cccnc3)cc2[nH]1.
What is the InChIKey of 2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is VBOFDJXCZIMCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O2S/c17-12-7-14-13(19-16(20-14)23-9-15(21)22)6-11(12)4-3-10-2-1-5-18-8-10/h1-2,5-8H,9H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 343.80 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 58387142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).