5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide

C15H11N3OS — CID 79696593

IUPAC5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide
SMILESN#Cc1cccc(NC(=O)c2csc(C#CCN)c2)c1
InChIInChI=1S/C15H11N3OS/c16-6-2-5-14-8-12(10-20-14)15(19)18-13-4-1-3-11(7-13)9-17/h1,3-4,7-8,10H,6,16H2,(H,18,19)
InChIKeyRBZHFVXVBTUKCQ-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.18
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide

5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide (PubChem CID 79696593) has the molecular formula C15H11N3OS and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide
PubChem CID79696593
Molecular FormulaC15H11N3OS
Molecular Weight281.34 g/mol
Exact Mass281.06
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide
SMILESN#Cc1cccc(NC(=O)c2csc(C#CCN)c2)c1
InChIInChI=1S/C15H11N3OS/c16-6-2-5-14-8-12(10-20-14)15(19)18-13-4-1-3-11(7-13)9-17/h1,3-4,7-8,10H,6,16H2,(H,18,19)
InChIKeyRBZHFVXVBTUKCQ-UHFFFAOYSA-N
XLogP2.18
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-(3,4-dimethylphenyl)thiophene-3-carboxamide
CID 79695981
5-(3-aminoprop-1-ynyl)-N-(3,4-difluorophenyl)thiophene-3-carboxamide
CID 79696592
5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide
CID 79691893
5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide
CID 107800449
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79695922
N-(3-cyanophenyl)-4-iodobenzamide
CID 875242
N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286
5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide
CID 79683623
N-(3-cyanophenyl)pyridine-4-carboxamide
CID 734714
5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide
CID 79693003
5-(3-aminoprop-1-ynyl)-N-(2,4,6-trichlorophenyl)thiophene-3-carboxamide
CID 79691342
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide (CID 79696593) is 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide is N#Cc1cccc(NC(=O)c2csc(C#CCN)c2)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide?
The InChIKey is RBZHFVXVBTUKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS/c16-6-2-5-14-8-12(10-20-14)15(19)18-13-4-1-3-11(7-13)9-17/h1,3-4,7-8,10H,6,16H2,(H,18,19).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide has a molecular weight of 281.34 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)thiophene-3-carboxamide is sourced from PubChem (CID 79696593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).