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

C16H13N3OS — CID 79691893

IUPAC5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide
SMILESCN(C(=O)c1csc(C#CCN)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H13N3OS/c1-19(14-5-2-4-12(8-14)10-18)16(20)13-9-15(21-11-13)6-3-7-17/h2,4-5,8-9,11H,7,17H2,1H3
InChIKeyFKGMTFVQPWYURH-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.21
Rot. Bonds2

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

5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide (PubChem CID 79691893) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide
PubChem CID79691893
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide
SMILESCN(C(=O)c1csc(C#CCN)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H13N3OS/c1-19(14-5-2-4-12(8-14)10-18)16(20)13-9-15(21-11-13)6-3-7-17/h2,4-5,8-9,11H,7,17H2,1H3
InChIKeyFKGMTFVQPWYURH-UHFFFAOYSA-N
XLogP2.21
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
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
3,5-diamino-N-(3-cyanophenyl)-N-methylbenzamide
CID 62983145
5-(3-aminoprop-1-ynyl)-N-ethyl-N-(3-fluorophenyl)thiophene-3-carboxamide
CID 79691709
5-(3-aminoprop-1-ynyl)-N-[(3-fluorophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 79691348
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696873
5-(3-aminoprop-1-ynyl)-N,N-diethylthiophene-3-carboxamide
CID 79696521
N-(3-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 47407929
3-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 47407969
N-(3-cyanophenyl)-3-hydroxy-N,4-dimethylbenzamide
CID 62983094
2-amino-N-(3-cyanophenyl)-2-ethyl-N-methylbutanamide
CID 79813224
2-amino-N-(3-cyanophenyl)-4,5-difluoro-N-methylbenzamide
CID 62980898

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide (CID 79691893) is 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide is CN(C(=O)c1csc(C#CCN)c1)c1cccc(C#N)c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide?
The InChIKey is FKGMTFVQPWYURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-19(14-5-2-4-12(8-14)10-18)16(20)13-9-15(21-11-13)6-3-7-17/h2,4-5,8-9,11H,7,17H2,1H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(3-cyanophenyl)-N-methylthiophene-3-carboxamide has a molecular weight of 295.37 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 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)-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 79691893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).