2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide

C15H9NOS — CID 87072517

IUPAC2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
SMILESNC(=O)c1ccccc1C#CC#Cc1ccsc1
InChIInChI=1S/C15H9NOS/c16-15(17)14-8-4-3-7-13(14)6-2-1-5-12-9-10-18-11-12/h3-4,7-11H,(H2,16,17)
InChIKeyGCNBUSADQNRZGE-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.25
Rot. Bonds1

About 2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide

2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide (PubChem CID 87072517) has the molecular formula C15H9NOS and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide.

Molecular Properties

Compound Name2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
PubChem CID87072517
Molecular FormulaC15H9NOS
Molecular Weight251.31 g/mol
Exact Mass251.04
IUPAC Name2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide
SMILESNC(=O)c1ccccc1C#CC#Cc1ccsc1
InChIInChI=1S/C15H9NOS/c16-15(17)14-8-4-3-7-13(14)6-2-1-5-12-9-10-18-11-12/h3-4,7-11H,(H2,16,17)
InChIKeyGCNBUSADQNRZGE-UHFFFAOYSA-N
XLogP2.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-thiophen-3-ylethynyl)benzamide
CID 102191479
2-prop-1-ynylbenzamide
CID 22414186
2-[4-(1,2-oxazol-5-yl)buta-1,3-diynyl]benzamide
CID 87072284
cobalt(2+);2-cyanobenzamide;dichloride;hexahydrate
CID 67432245
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
3-[2-(2-ethenylphenyl)ethynyl]thiophene
CID 150232619
3-thiophen-3-ylbenzene-1,2-dicarboxamide
CID 174964075
2-thiophen-3-ylethynylsilane
CID 174774577
1-hydroxy-1-[1-[4-(2-thiophen-3-ylethynyl)phenyl]ethyl]urea
CID 15181444
N-[4-(2-thiophen-3-ylethynyl)phenyl]acetamide
CID 67328052
2-(3-aminoprop-1-ynyl)benzoic acid
CID 67117343

Frequently Asked Questions

What is the IUPAC name of 2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide?
The IUPAC name of 2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide (CID 87072517) is 2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide.
What is the SMILES notation for 2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide?
The canonical SMILES for 2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide is NC(=O)c1ccccc1C#CC#Cc1ccsc1.
What is the InChIKey of 2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide?
The InChIKey is GCNBUSADQNRZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NOS/c16-15(17)14-8-4-3-7-13(14)6-2-1-5-12-9-10-18-11-12/h3-4,7-11H,(H2,16,17).
What are the key properties of 2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide?
2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide has a molecular weight of 251.31 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thiophen-3-ylbuta-1,3-diynyl)benzamide is sourced from PubChem (CID 87072517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).