1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one

C14H11F3N2OS — CID 81310731

IUPAC1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESNCC#Cc1ccsc1Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)12-4-1-5-13(20)19(12)9-11-10(3-2-7-18)6-8-21-11/h1,4-6,8H,7,9,18H2
InChIKeyAUJAZMOBAUDBRF-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.29
Rot. Bonds2

About 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one

1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81310731) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81310731
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESNCC#Cc1ccsc1Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)12-4-1-5-13(20)19(12)9-11-10(3-2-7-18)6-8-21-11/h1,4-6,8H,7,9,18H2
InChIKeyAUJAZMOBAUDBRF-UHFFFAOYSA-N
XLogP2.29
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.29
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

1-[(2,4-Difluorophenyl)methyl]-6-thiophen-3-ylpyridin-2-one
CID 4456319
1-methyl-2-oxo-N-(thiophen-2-ylmethyl)pyridine-4-carboxamide
CID 45808090
2-(5-fluoro-2-oxo-1-pyridinyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 99831470
N-[(2S)-but-3-en-2-yl]-2-oxo-6-[4-(trifluoromethyl)thiophen-2-yl]-1H-pyridine-3-carboxamide;scandium;dihydrate
CID 168205676
(6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one
CID 171924161
6-Thiophen-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 4256016
3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 30455846
2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide
CID 31953029
N-[(3-methylthiophen-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 32989352
N-[(3-methylthiophen-2-yl)methyl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 32991547
1-[2-[Methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
CID 41724662
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide
CID 45644695

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one (CID 81310731) is 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one is NCC#Cc1ccsc1Cn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is AUJAZMOBAUDBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c15-14(16,17)12-4-1-5-13(20)19(12)9-11-10(3-2-7-18)6-8-21-11/h1,4-6,8H,7,9,18H2.
What are the key properties of 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 312.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81310731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).