S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate

C24H23F3N2O2S2 — CID 143157862

IUPACS-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NSc2ccc3c(c2)CN(C(=C2CC2)C(F)(F)F)CC3)cc1
InChIInChI=1S/C24H23F3N2O2S2/c1-15(30)32-14-22(31)17-4-7-20(8-5-17)28-33-21-9-6-16-10-11-29(13-19(16)12-21)23(18-2-3-18)24(25,26)27/h4-9,12,28H,2-3,10-11,13-14H2,1H3
InChIKeyLCWRUURLPKHDNQ-UHFFFAOYSA-N
MW492.59 g/mol
LogP6.24
Rot. Bonds7

About S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 143157862) has the molecular formula C24H23F3N2O2S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID143157862
Molecular FormulaC24H23F3N2O2S2
Molecular Weight492.59 g/mol
Exact Mass492.12
IUPAC NameS-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NSc2ccc3c(c2)CN(C(=C2CC2)C(F)(F)F)CC3)cc1
InChIInChI=1S/C24H23F3N2O2S2/c1-15(30)32-14-22(31)17-4-7-20(8-5-17)28-33-21-9-6-16-10-11-29(13-19(16)12-21)23(18-2-3-18)24(25,26)27/h4-9,12,28H,2-3,10-11,13-14H2,1H3
InChIKeyLCWRUURLPKHDNQ-UHFFFAOYSA-N
XLogP6.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate with MolForge

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Related Compounds

S-[2-[4-[(4-fluorophenyl)sulfanylamino]phenyl]-2-oxoethyl] ethanethioate
CID 143156172
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105
S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate
CID 143157732
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 168898169
S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11547054
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 72860665
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
CID 16942824
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzamide
CID 16942831
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 26326387

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate (CID 143157862) is S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NSc2ccc3c(c2)CN(C(=C2CC2)C(F)(F)F)CC3)cc1.
What is the InChIKey of S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is LCWRUURLPKHDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O2S2/c1-15(30)32-14-22(31)17-4-7-20(8-5-17)28-33-21-9-6-16-10-11-29(13-19(16)12-21)23(18-2-3-18)24(25,26)27/h4-9,12,28H,2-3,10-11,13-14H2,1H3.
What are the key properties of S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 492.59 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[[2-(1-cyclopropylidene-2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfanylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 143157862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).