4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide

C20H21F3N2O3S — CID 55882256

IUPAC4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
SMILESO=C(CCC(=O)N1CCc2sccc2C1)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3S/c21-20(22,23)15-1-3-16(4-2-15)28-11-9-24-18(26)5-6-19(27)25-10-7-17-14(13-25)8-12-29-17/h1-4,8,12H,5-7,9-11,13H2,(H,24,26)
InChIKeyCWAIATJXOWPDOF-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.63
Rot. Bonds7

About 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide (PubChem CID 55882256) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide.

Molecular Properties

Compound Name4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
PubChem CID55882256
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
SMILESO=C(CCC(=O)N1CCc2sccc2C1)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O3S/c21-20(22,23)15-1-3-16(4-2-15)28-11-9-24-18(26)5-6-19(27)25-10-7-17-14(13-25)8-12-29-17/h1-4,8,12H,5-7,9-11,13H2,(H,24,26)
InChIKeyCWAIATJXOWPDOF-UHFFFAOYSA-N
XLogP3.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-morpholin-4-yl-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 47059248
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 119384096
N-(3-aminopropyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide;hydrochloride
CID 119407293
N'-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-4-hexoxybenzohydrazide
CID 55877866
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 55883129
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]butanamide
CID 52694766
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide
CID 55881940
2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005524
2-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-N-propylacetamide
CID 55874753
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[3-(2-methoxyethoxy)phenyl]-4-oxobutanamide
CID 55902295
3-amino-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296668
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxobutanamide
CID 55980799

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
The IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide (CID 55882256) is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide.
What is the SMILES notation for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
The canonical SMILES for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide is O=C(CCC(=O)N1CCc2sccc2C1)NCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
The InChIKey is CWAIATJXOWPDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c21-20(22,23)15-1-3-16(4-2-15)28-11-9-24-18(26)5-6-19(27)25-10-7-17-14(13-25)8-12-29-17/h1-4,8,12H,5-7,9-11,13H2,(H,24,26).
What are the key properties of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide has a molecular weight of 426.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide is sourced from PubChem (CID 55882256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).