5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide

C15H10BrN3OS — CID 107800449

IUPAC5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide
SMILESN#Cc1ccc(Br)cc1NC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C15H10BrN3OS/c16-12-4-3-10(8-18)14(7-12)19-15(20)11-6-13(21-9-11)2-1-5-17/h3-4,6-7,9H,5,17H2,(H,19,20)
InChIKeyWTQULKGDZBNJQH-UHFFFAOYSA-N
MW360.24 g/mol
LogP2.94
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide

5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide (PubChem CID 107800449) has the molecular formula C15H10BrN3OS and a molecular weight of 360.24 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide
PubChem CID107800449
Molecular FormulaC15H10BrN3OS
Molecular Weight360.24 g/mol
Exact Mass358.97
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide
SMILESN#Cc1ccc(Br)cc1NC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C15H10BrN3OS/c16-12-4-3-10(8-18)14(7-12)19-15(20)11-6-13(21-9-11)2-1-5-17/h3-4,6-7,9H,5,17H2,(H,19,20)
InChIKeyWTQULKGDZBNJQH-UHFFFAOYSA-N
XLogP2.94
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 52.94
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-cyanophenyl)thiophene-3-carboxamide
CID 79696593
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
5-(3-aminoprop-1-ynyl)-N-(2-methoxyphenyl)thiophene-3-carboxamide
CID 79696317
5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-fluorophenyl)thiophene-3-carboxamide
CID 79683623
5-(3-aminoprop-1-ynyl)-N-(2-methyl-3-pyridinyl)thiophene-3-carboxamide
CID 79684370
5-(aminomethyl)-N-(5-bromo-2-cyanophenyl)furan-2-carboxamide
CID 107798298
N-(5-bromo-2-cyanophenyl)-3-hydroxybenzamide
CID 107798309
5-(3-aminoprop-1-ynyl)-N-(3,4-dimethylphenyl)thiophene-3-carboxamide
CID 79695981
3-amino-4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 107796982
4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide
CID 107796910
5-(3-aminoprop-1-ynyl)-N-(3,4-difluorophenyl)thiophene-3-carboxamide
CID 79696592
4-[(5-bromo-2-cyanophenyl)carbamoyl]pyridine-2-carboxylic acid
CID 107800302

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide (CID 107800449) is 5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide is N#Cc1ccc(Br)cc1NC(=O)c1csc(C#CCN)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide?
The InChIKey is WTQULKGDZBNJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3OS/c16-12-4-3-10(8-18)14(7-12)19-15(20)11-6-13(21-9-11)2-1-5-17/h3-4,6-7,9H,5,17H2,(H,19,20).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide has a molecular weight of 360.24 g/mol, XLogP of 2.94, 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-(5-bromo-2-cyanophenyl)thiophene-3-carboxamide is sourced from PubChem (CID 107800449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).