5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate

C21H17BrF3N3O5S — CID 166378826

IUPAC5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2sc(C(=O)OCc3nc(-c4cc(F)c(F)c(F)c4)no3)c(Br)c2C1
InChIInChI=1S/C21H17BrF3N3O5S/c1-21(2,3)32-20(30)28-6-10-13(7-28)34-17(15(10)22)19(29)31-8-14-26-18(27-33-14)9-4-11(23)16(25)12(24)5-9/h4-5H,6-8H2,1-3H3
InChIKeyPPXWPDNYRXUVOO-UHFFFAOYSA-N
MW560.35 g/mol
LogP5.59
Rot. Bonds4

About 5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate

5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate (PubChem CID 166378826) has the molecular formula C21H17BrF3N3O5S and a molecular weight of 560.35 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate
PubChem CID166378826
Molecular FormulaC21H17BrF3N3O5S
Molecular Weight560.35 g/mol
Exact Mass559.00
IUPAC Name5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2sc(C(=O)OCc3nc(-c4cc(F)c(F)c(F)c4)no3)c(Br)c2C1
InChIInChI=1S/C21H17BrF3N3O5S/c1-21(2,3)32-20(30)28-6-10-13(7-28)34-17(15(10)22)19(29)31-8-14-26-18(27-33-14)9-4-11(23)16(25)12(24)5-9/h4-5H,6-8H2,1-3H3
InChIKeyPPXWPDNYRXUVOO-UHFFFAOYSA-N
XLogP5.59
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.35
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate
CID 166210849
1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
CID 33083338
1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate
CID 55444505
3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344890
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463409
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate
CID 51047379
tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate
CID 68912258
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
6-O-tert-butyl 2-O-methyl 3-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 58157620
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647155
1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344981

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate (CID 166378826) is 5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate is CC(C)(C)OC(=O)N1Cc2sc(C(=O)OCc3nc(-c4cc(F)c(F)c(F)c4)no3)c(Br)c2C1.
What is the InChIKey of 5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate?
The InChIKey is PPXWPDNYRXUVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N3O5S/c1-21(2,3)32-20(30)28-6-10-13(7-28)34-17(15(10)22)19(29)31-8-14-26-18(27-33-14)9-4-11(23)16(25)12(24)5-9/h4-5H,6-8H2,1-3H3.
What are the key properties of 5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate has a molecular weight of 560.35 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 3-bromo-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 166378826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).