tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate

C23H23F3N2O3S — CID 175833148

IUPACtert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3cscc23)C1
InChIInChI=1S/C23H23F3N2O3S/c1-22(2,3)31-21(30)27-9-8-16-17(11-27)20(29)28(19-13-32-12-18(16)19)10-14-4-6-15(7-5-14)23(24,25)26/h4-7,12-13H,8-11H2,1-3H3
InChIKeyDMOZQCFYOLFUPN-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.42
Rot. Bonds2

About tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate

tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate (PubChem CID 175833148) has the molecular formula C23H23F3N2O3S and a molecular weight of 464.51 g/mol. Its IUPAC name is tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate
PubChem CID175833148
Molecular FormulaC23H23F3N2O3S
Molecular Weight464.51 g/mol
Exact Mass464.14
IUPAC Nametert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3cscc23)C1
InChIInChI=1S/C23H23F3N2O3S/c1-22(2,3)31-21(30)27-9-8-16-17(11-27)20(29)28(19-13-32-12-18(16)19)10-14-4-6-15(7-5-14)23(24,25)26/h4-7,12-13H,8-11H2,1-3H3
InChIKeyDMOZQCFYOLFUPN-UHFFFAOYSA-N
XLogP5.42
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate?
The IUPAC name of tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate (CID 175833148) is tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3cscc23)C1.
What is the InChIKey of tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate?
The InChIKey is DMOZQCFYOLFUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3S/c1-22(2,3)31-21(30)27-9-8-16-17(11-27)20(29)28(19-13-32-12-18(16)19)10-14-4-6-15(7-5-14)23(24,25)26/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate?
tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate has a molecular weight of 464.51 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-8,9-dihydro-6H-thieno[3,4-f][2,7]naphthyridine-7-carboxylate is sourced from PubChem (CID 175833148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).