tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate

C17H20BrFN2O2S — CID 58817714

IUPACtert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(Br)sc3cc(F)ccc23)CC1
InChIInChI=1S/C17H20BrFN2O2S/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)14-12-5-4-11(19)10-13(12)24-15(14)18/h4-5,10H,6-9H2,1-3H3
InChIKeyFPRWGQUJGGYDSY-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.86
Rot. Bonds1

About tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate

tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate (PubChem CID 58817714) has the molecular formula C17H20BrFN2O2S and a molecular weight of 415.33 g/mol. Its IUPAC name is tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
PubChem CID58817714
Molecular FormulaC17H20BrFN2O2S
Molecular Weight415.33 g/mol
Exact Mass414.04
IUPAC Nametert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(Br)sc3cc(F)ccc23)CC1
InChIInChI=1S/C17H20BrFN2O2S/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)14-12-5-4-11(19)10-13(12)24-15(14)18/h4-5,10H,6-9H2,1-3H3
InChIKeyFPRWGQUJGGYDSY-UHFFFAOYSA-N
XLogP4.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
7-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 69170614
tert-butyl 4-[4-[(2-bromo-6-methoxy-1-benzothiophen-3-yl)oxy]phenyl]piperazine-1-carboxylate
CID 171785641
tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 88563088
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[5-fluoro-2-(2-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 67593617
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate (CID 58817714) is tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(Br)sc3cc(F)ccc23)CC1.
What is the InChIKey of tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The InChIKey is FPRWGQUJGGYDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O2S/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)14-12-5-4-11(19)10-13(12)24-15(14)18/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate has a molecular weight of 415.33 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58817714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).