4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate

C34H45BrN4O4S2 — CID 162213913

IUPAC4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
SMILESBrc1cccc2sccc12.[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2cccc3sccc23)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C17H22N2O2S.C9H18N2O2.C8H5BrS/c1-17(2,3)21-16(20)19-10-8-18(9-11-19)14-5-4-6-15-13(14)7-12-22-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7-2-1-3-8-6(7)4-5-10-8/h4-7,12H,8-11H2,1-3H3;10H,4-7H2,1-3H3;1-5H/i8D2,9D2,10D2,11D2;4D2,5D2,6D2,7D2;
InChIKeyZTFIWTDXDIZWCZ-QXNZULEVSA-N
MW733.89 g/mol
LogP8.45
Rot. Bonds1

About 4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate

4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate (PubChem CID 162213913) has the molecular formula C34H45BrN4O4S2 and a molecular weight of 733.89 g/mol. Its IUPAC name is 4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate.

Molecular Properties

Compound Name4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
PubChem CID162213913
Molecular FormulaC34H45BrN4O4S2
Molecular Weight733.89 g/mol
Exact Mass732.31
IUPAC Name4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
SMILESBrc1cccc2sccc12.[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2cccc3sccc23)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C17H22N2O2S.C9H18N2O2.C8H5BrS/c1-17(2,3)21-16(20)19-10-8-18(9-11-19)14-5-4-6-15-13(14)7-12-22-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7-2-1-3-8-6(7)4-5-10-8/h4-7,12H,8-11H2,1-3H3;10H,4-7H2,1-3H3;1-5H/i8D2,9D2,10D2,11D2;4D2,5D2,6D2,7D2;
InChIKeyZTFIWTDXDIZWCZ-QXNZULEVSA-N
XLogP8.45
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.89
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate
CID 57482542
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 170088283
1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane
CID 160792277
tert-butyl N-(1-benzothiophen-4-yl)carbamate
CID 18542532
7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole)
CID 159456886
tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate
CID 168975505
5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid
CID 71305662
2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 155795215
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
CID 159340031
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate?
The IUPAC name of 4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate (CID 162213913) is 4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate.
What is the SMILES notation for 4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate?
The canonical SMILES for 4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate is Brc1cccc2sccc12.[2H]C1([2H])N(C(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])N(c2cccc3sccc23)C1([2H])[2H].[2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)C1([2H])[2H].
What is the InChIKey of 4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate?
The InChIKey is ZTFIWTDXDIZWCZ-QXNZULEVSA-N. The full InChI is InChI=1S/C17H22N2O2S.C9H18N2O2.C8H5BrS/c1-17(2,3)21-16(20)19-10-8-18(9-11-19)14-5-4-6-15-13(14)7-12-22-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-7-2-1-3-8-6(7)4-5-10-8/h4-7,12H,8-11H2,1-3H3;10H,4-7H2,1-3H3;1-5H/i8D2,9D2,10D2,11D2;4D2,5D2,6D2,7D2;.
What are the key properties of 4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate?
4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate has a molecular weight of 733.89 g/mol, XLogP of 8.45, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate is sourced from PubChem (CID 162213913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).