tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C20H26F3N3O3S — CID 165142835

IUPACtert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(=O)/N=C(N)/C=C/C(C)(C)C(F)(F)F)csc2C1
InChIInChI=1S/C20H26F3N3O3S/c1-18(2,3)29-17(28)26-9-7-12-13(11-30-14(12)10-26)16(27)25-15(24)6-8-19(4,5)20(21,22)23/h6,8,11H,7,9-10H2,1-5H3,(H2,24,25,27)/b8-6+
InChIKeyWDKPOGJFJOTLFV-SOFGYWHQSA-N
MW445.51 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 165142835) has the molecular formula C20H26F3N3O3S and a molecular weight of 445.51 g/mol. Its IUPAC name is tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID165142835
Molecular FormulaC20H26F3N3O3S
Molecular Weight445.51 g/mol
Exact Mass445.16
IUPAC Nametert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(=O)/N=C(N)/C=C/C(C)(C)C(F)(F)F)csc2C1
InChIInChI=1S/C20H26F3N3O3S/c1-18(2,3)29-17(28)26-9-7-12-13(11-30-14(12)10-26)16(27)25-15(24)6-8-19(4,5)20(21,22)23/h6,8,11H,7,9-10H2,1-5H3,(H2,24,25,27)/b8-6+
InChIKeyWDKPOGJFJOTLFV-SOFGYWHQSA-N
XLogP4.68
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-amino-4,4-dimethylpent-2-enylidene]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 165143125
tert-butyl 3-[[(3E,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-3-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 165143284
tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462
tert-butyl 2-ethenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 169082423
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 172908159
tert-butyl 3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 165143174
tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 169287874
tert-butyl 3-[[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 170560773
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
tert-butyl 2-amino-3-(1,2-oxazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 58116888
6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955
tert-butyl 3-cyano-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 165142835) is tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C(=O)/N=C(N)/C=C/C(C)(C)C(F)(F)F)csc2C1.
What is the InChIKey of tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is WDKPOGJFJOTLFV-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H26F3N3O3S/c1-18(2,3)29-17(28)26-9-7-12-13(11-30-14(12)10-26)16(27)25-15(24)6-8-19(4,5)20(21,22)23/h6,8,11H,7,9-10H2,1-5H3,(H2,24,25,27)/b8-6+.
What are the key properties of tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(E)-1-amino-5,5,5-trifluoro-4,4-dimethylpent-2-enylidene]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 165142835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).