1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone

C22H16N2OS — CID 132563158

IUPAC1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#CCn2c(-c3ccsc3)nc3ccccc32)cc1
InChIInChI=1S/C22H16N2OS/c1-16(25)18-10-8-17(9-11-18)5-4-13-24-21-7-3-2-6-20(21)23-22(24)19-12-14-26-15-19/h2-3,6-12,14-15H,13H2,1H3
InChIKeyMZKHUDLXACHPLE-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.02
Rot. Bonds3

About 1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone

1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone (PubChem CID 132563158) has the molecular formula C22H16N2OS and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone
PubChem CID132563158
Molecular FormulaC22H16N2OS
Molecular Weight356.45 g/mol
Exact Mass356.10
IUPAC Name1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#CCn2c(-c3ccsc3)nc3ccccc32)cc1
InChIInChI=1S/C22H16N2OS/c1-16(25)18-10-8-17(9-11-18)5-4-13-24-21-7-3-2-6-20(21)23-22(24)19-12-14-26-15-19/h2-3,6-12,14-15H,13H2,1H3
InChIKeyMZKHUDLXACHPLE-UHFFFAOYSA-N
XLogP5.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1-(5-phenylpenta-2,4-diynyl)benzimidazole
CID 3463728
1-[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]ethanone
CID 122242368
1-(4-methoxyphenyl)-2-thiophen-3-ylbenzimidazole
CID 57424026
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
4-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 24503890
2-(2-methylbenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 39917000
1-(1-benzyl-2-phenylbenzimidazol-5-yl)ethanone
CID 71512806
4-methyl-N-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]benzamide
CID 53063067
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide
CID 24597937
1-(4-acetylphenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 71898971
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone (CID 132563158) is 1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone is CC(=O)c1ccc(C#CCn2c(-c3ccsc3)nc3ccccc32)cc1.
What is the InChIKey of 1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone?
The InChIKey is MZKHUDLXACHPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2OS/c1-16(25)18-10-8-17(9-11-18)5-4-13-24-21-7-3-2-6-20(21)23-22(24)19-12-14-26-15-19/h2-3,6-12,14-15H,13H2,1H3.
What are the key properties of 1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone?
1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone has a molecular weight of 356.45 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-thiophen-3-ylbenzimidazol-1-yl)prop-1-ynyl]phenyl]ethanone is sourced from PubChem (CID 132563158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).