2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid

C14H11N3O2S — CID 61300873

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H11N3O2S/c18-14(19)9-5-6-15-13(7-9)20-8-12-16-10-3-1-2-4-11(10)17-12/h1-7H,8H2,(H,16,17)(H,18,19)
InChIKeyUOSRUJJHOZJWRP-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.95
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid

2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 61300873) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid
PubChem CID61300873
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(SCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H11N3O2S/c18-14(19)9-5-6-15-13(7-9)20-8-12-16-10-3-1-2-4-11(10)17-12/h1-7H,8H2,(H,16,17)(H,18,19)
InChIKeyUOSRUJJHOZJWRP-UHFFFAOYSA-N
XLogP2.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-imidazol-2-ylsulfanylmethyl)-1H-benzimidazole
CID 121223242
[1H-benzimidazol-2-ylmethylsulfanyl-(3-carboxyanilino)methylidene]-methylideneazanium
CID 58859020
2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
CID 82238192
S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide
CID 45109754
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687515
2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61301082
N-(1H-benzimidazol-2-ylmethyl)-2-pyridin-2-ylsulfanylacetamide
CID 21008866
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1H-benzimidazole
CID 583185
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 135423688
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300468
2-[(1-phenylimidazol-2-yl)sulfanylmethyl]-1H-benzimidazole;dihydrochloride
CID 3027343
4-(1H-benzimidazol-2-ylmethoxy)-3-[(2-bromophenyl)methoxy]benzoic acid
CID 59874737

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid (CID 61300873) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(SCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is UOSRUJJHOZJWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-14(19)9-5-6-15-13(7-9)20-8-12-16-10-3-1-2-4-11(10)17-12/h1-7H,8H2,(H,16,17)(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid?
2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 285.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 61300873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).