2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid

C15H13N3O2S — CID 648578

IUPAC2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCc1ccc2nc(-c3ccc(SCC(=O)O)nc3)[nH]c2c1
InChIInChI=1S/C15H13N3O2S/c1-9-2-4-11-12(6-9)18-15(17-11)10-3-5-13(16-7-10)21-8-14(19)20/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyVUTJLUDVOOTRGZ-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.11
Rot. Bonds4

About 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid

2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 648578) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID648578
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCc1ccc2nc(-c3ccc(SCC(=O)O)nc3)[nH]c2c1
InChIInChI=1S/C15H13N3O2S/c1-9-2-4-11-12(6-9)18-15(17-11)10-3-5-13(16-7-10)21-8-14(19)20/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyVUTJLUDVOOTRGZ-UHFFFAOYSA-N
XLogP3.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid (CID 648578) is 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid is Cc1ccc2nc(-c3ccc(SCC(=O)O)nc3)[nH]c2c1.
What is the InChIKey of 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is VUTJLUDVOOTRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9-2-4-11-12(6-9)18-15(17-11)10-3-5-13(16-7-10)21-8-14(19)20/h2-7H,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 299.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 648578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).