S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate

C18H15N3OS — CID 15740817

IUPACS-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate
SMILESCC(=O)Sc1c(-c2ccccc2)nn2c3ccccc3n(C)c12
InChIInChI=1S/C18H15N3OS/c1-12(22)23-17-16(13-8-4-3-5-9-13)19-21-15-11-7-6-10-14(15)20(2)18(17)21/h3-11H,1-2H3
InChIKeyLIEJJJKCOPMFSG-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.13
Rot. Bonds2

About S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate

S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate (PubChem CID 15740817) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate
PubChem CID15740817
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC NameS-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate
SMILESCC(=O)Sc1c(-c2ccccc2)nn2c3ccccc3n(C)c12
InChIInChI=1S/C18H15N3OS/c1-12(22)23-17-16(13-8-4-3-5-9-13)19-21-15-11-7-6-10-14(15)20(2)18(17)21/h3-11H,1-2H3
InChIKeyLIEJJJKCOPMFSG-UHFFFAOYSA-N
XLogP4.13
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate 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 S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate?
The IUPAC name of S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate (CID 15740817) is S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate.
What is the SMILES notation for S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate?
The canonical SMILES for S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate is CC(=O)Sc1c(-c2ccccc2)nn2c3ccccc3n(C)c12.
What is the InChIKey of S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate?
The InChIKey is LIEJJJKCOPMFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-12(22)23-17-16(13-8-4-3-5-9-13)19-21-15-11-7-6-10-14(15)20(2)18(17)21/h3-11H,1-2H3.
What are the key properties of S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate?
S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate has a molecular weight of 321.41 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methyl-2-phenylpyrazolo[1,5-a]benzimidazol-3-yl) ethanethioate is sourced from PubChem (CID 15740817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).