5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide

C12H13F3N2OS — CID 79990588

IUPAC5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCC(F)(F)F)sc1C#CCN
InChIInChI=1S/C12H13F3N2OS/c1-8-7-10(19-9(8)3-2-5-16)11(18)17-6-4-12(13,14)15/h7H,4-6,16H2,1H3,(H,17,18)
InChIKeyHMJGTNGGMLLQCS-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.05
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide (PubChem CID 79990588) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
PubChem CID79990588
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCC(F)(F)F)sc1C#CCN
InChIInChI=1S/C12H13F3N2OS/c1-8-7-10(19-9(8)3-2-5-16)11(18)17-6-4-12(13,14)15/h7H,4-6,16H2,1H3,(H,17,18)
InChIKeyHMJGTNGGMLLQCS-UHFFFAOYSA-N
XLogP2.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
CID 115521791
5-(3-aminoprop-1-ynyl)-N-(2-cyclopentylethyl)-4-methylthiophene-2-carboxamide
CID 79990485
5-(3-aminoprop-1-ynyl)-N-(4-methoxybutyl)-4-methylthiophene-2-carboxamide
CID 79990221
ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
CID 79990765
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-methylpentyl)thiophene-2-carboxamide
CID 79990142
5-(3-aminoprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylthiophene-2-carboxamide
CID 104764946
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-4-methylthiophene-2-carboxamide
CID 79990424
5-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylthiophene-2-carboxamide
CID 79998550
5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylthiophene-2-carboxamide
CID 79976618
5-(3-aminoprop-1-ynyl)-4-methyl-N-(2-pyrazol-1-ylethyl)thiophene-2-carboxamide
CID 79990488
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
CID 79977680
5-(3-aminoprop-1-ynyl)-N-cyclopentyl-4-methylthiophene-2-carboxamide
CID 79989786

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide (CID 79990588) is 5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide is Cc1cc(C(=O)NCCC(F)(F)F)sc1C#CCN.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
The InChIKey is HMJGTNGGMLLQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-8-7-10(19-9(8)3-2-5-16)11(18)17-6-4-12(13,14)15/h7H,4-6,16H2,1H3,(H,17,18).
What are the key properties of 5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide has a molecular weight of 290.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide is sourced from PubChem (CID 79990588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).