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

C17H20BrFN2O2S — CID 140539977

IUPACtert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1c(Br)sc2cc(F)ccc12
InChIInChI=1S/C17H20BrFN2O2S/c1-17(2,3)23-16(22)21-7-6-20-9-12(21)14-11-5-4-10(19)8-13(11)24-15(14)18/h4-5,8,12,20H,6-7,9H2,1-3H3
InChIKeyCPSSTZHJKGKIEJ-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.68
Rot. Bonds1

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

tert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate (PubChem CID 140539977) has the molecular formula C17H20BrFN2O2S and a molecular weight of 415.33 g/mol. Its IUPAC name is tert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
PubChem CID140539977
Molecular FormulaC17H20BrFN2O2S
Molecular Weight415.33 g/mol
Exact Mass414.04
IUPAC Nametert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1c(Br)sc2cc(F)ccc12
InChIInChI=1S/C17H20BrFN2O2S/c1-17(2,3)23-16(22)21-7-6-20-9-12(21)14-11-5-4-10(19)8-13(11)24-15(14)18/h4-5,8,12,20H,6-7,9H2,1-3H3
InChIKeyCPSSTZHJKGKIEJ-UHFFFAOYSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Bromo-6-fluoro-benzo[b]thiophen-3-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 58817714
tert-butyl 2-bromo-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556094
tert-butyl N-[(1R)-1-(6-fluoro-1-benzothiophen-2-yl)ethyl]carbamate
CID 139696810
N-[4-[2-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butyl]acetamide
CID 142665910
Tert-butyl 4-[4-(7-bromo-4-fluoro-1-benzothiophen-3-yl)butyl]piperazine-1-carboxylate
CID 11005195
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 17517086
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 30721169
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 30721175
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 30721177
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 30721185
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30721469
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30721472

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate (CID 140539977) is tert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1c1c(Br)sc2cc(F)ccc12.
What is the InChIKey of tert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The InChIKey is CPSSTZHJKGKIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O2S/c1-17(2,3)23-16(22)21-7-6-20-9-12(21)14-11-5-4-10(19)8-13(11)24-15(14)18/h4-5,8,12,20H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
tert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate has a molecular weight of 415.33 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromo-6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 140539977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).