tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C19H20F3NO2S — CID 156800966

IUPACtert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H20F3NO2S/c1-18(2,3)25-17(24)23-9-8-15-13(11-23)10-16(26-15)12-4-6-14(7-5-12)19(20,21)22/h4-7,10H,8-9,11H2,1-3H3
InChIKeyXDIPZOIUQDTLJK-UHFFFAOYSA-N
MW383.44 g/mol
LogP5.73
Rot. Bonds1

About tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 156800966) has the molecular formula C19H20F3NO2S and a molecular weight of 383.44 g/mol. Its IUPAC name is tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID156800966
Molecular FormulaC19H20F3NO2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Nametert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H20F3NO2S/c1-18(2,3)25-17(24)23-9-8-15-13(11-23)10-16(26-15)12-4-6-14(7-5-12)19(20,21)22/h4-7,10H,8-9,11H2,1-3H3
InChIKeyXDIPZOIUQDTLJK-UHFFFAOYSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

US11142526, Example 50
CID 137533121
2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 54584663
2-methyl-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 57325764
tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 57325761
tert-butyl 2-ethynyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 146155871
Tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate
CID 53420459
tert-butyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)piperidine-1-carboxylate
CID 72149212
(E)-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one
CID 59934248
1-[[5-(4-Ethylphenyl)thiophen-2-yl]methyl]-4,4-difluoropiperidine
CID 68345335
Methyl 2-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
CID 69988348
1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]but-2-en-1-one
CID 72599710

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 156800966) is tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is XDIPZOIUQDTLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2S/c1-18(2,3)25-17(24)23-9-8-15-13(11-23)10-16(26-15)12-4-6-14(7-5-12)19(20,21)22/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 156800966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).