N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide

C12H13F3N2OS — CID 54986528

IUPACN-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide
SMILESCN(Cc1csc(C#CCN)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C12H13F3N2OS/c1-17(11(18)6-12(13,14)15)7-9-5-10(19-8-9)3-2-4-16/h5,8H,4,6-7,16H2,1H3
InChIKeySJUDUNZXEOZKSY-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.97
Rot. Bonds3

About N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide

N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide (PubChem CID 54986528) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide
PubChem CID54986528
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide
SMILESCN(Cc1csc(C#CCN)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C12H13F3N2OS/c1-17(11(18)6-12(13,14)15)7-9-5-10(19-8-9)3-2-4-16/h5,8H,4,6-7,16H2,1H3
InChIKeySJUDUNZXEOZKSY-UHFFFAOYSA-N
XLogP1.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide (CID 54986528) is N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide is CN(Cc1csc(C#CCN)c1)C(=O)CC(F)(F)F.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide?
The InChIKey is SJUDUNZXEOZKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-17(11(18)6-12(13,14)15)7-9-5-10(19-8-9)3-2-4-16/h5,8H,4,6-7,16H2,1H3.
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide?
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide has a molecular weight of 290.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropanamide is sourced from PubChem (CID 54986528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).