2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide

C22H17N3OS — CID 42956503

IUPAC2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cccc(C#Cc2cccs2)c1)n1cnc2ccccc21
InChIInChI=1S/C22H17N3OS/c1-16(25-15-23-20-9-2-3-10-21(20)25)22(26)24-18-7-4-6-17(14-18)11-12-19-8-5-13-27-19/h2-10,13-16H,1H3,(H,24,26)
InChIKeySLPBEHFERIYBAT-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.70
Rot. Bonds3

About 2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide

2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide (PubChem CID 42956503) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
PubChem CID42956503
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cccc(C#Cc2cccs2)c1)n1cnc2ccccc21
InChIInChI=1S/C22H17N3OS/c1-16(25-15-23-20-9-2-3-10-21(20)25)22(26)24-18-7-4-6-17(14-18)11-12-19-8-5-13-27-19/h2-10,13-16H,1H3,(H,24,26)
InChIKeySLPBEHFERIYBAT-UHFFFAOYSA-N
XLogP4.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The IUPAC name of 2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide (CID 42956503) is 2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide is CC(C(=O)Nc1cccc(C#Cc2cccs2)c1)n1cnc2ccccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
The InChIKey is SLPBEHFERIYBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c1-16(25-15-23-20-9-2-3-10-21(20)25)22(26)24-18-7-4-6-17(14-18)11-12-19-8-5-13-27-19/h2-10,13-16H,1H3,(H,24,26).
What are the key properties of 2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide?
2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide has a molecular weight of 371.47 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide is sourced from PubChem (CID 42956503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).