tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate

C22H28BrF5NO6PS — CID 168955324

IUPACtert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2c(OCCCC(F)(F)F)cc(NC(=O)OC(C)(C)C)cc2c1Br
InChIInChI=1S/C22H28BrF5NO6PS/c1-6-33-36(31,34-7-2)22(27,28)18-16(23)14-11-13(29-19(30)35-20(3,4)5)12-15(17(14)37-18)32-10-8-9-21(24,25)26/h11-12H,6-10H2,1-5H3,(H,29,30)
InChIKeyCBVWHNZXOFEREV-UHFFFAOYSA-N
MW640.40 g/mol
LogP9.05
Rot. Bonds11

About tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate

tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate (PubChem CID 168955324) has the molecular formula C22H28BrF5NO6PS and a molecular weight of 640.40 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
PubChem CID168955324
Molecular FormulaC22H28BrF5NO6PS
Molecular Weight640.40 g/mol
Exact Mass639.05
IUPAC Nametert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2c(OCCCC(F)(F)F)cc(NC(=O)OC(C)(C)C)cc2c1Br
InChIInChI=1S/C22H28BrF5NO6PS/c1-6-33-36(31,34-7-2)22(27,28)18-16(23)14-11-13(29-19(30)35-20(3,4)5)12-15(17(14)37-18)32-10-8-9-21(24,25)26/h11-12H,6-10H2,1-5H3,(H,29,30)
InChIKeyCBVWHNZXOFEREV-UHFFFAOYSA-N
XLogP9.05
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.40
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 168955377
3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid
CID 168955410
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954805
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid
CID 168955260
[[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane
CID 168954918
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
CID 176640223
tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate
CID 168955098
tert-butyl N-[4-(3-diethoxyphosphorylpentan-3-yl)phenyl]carbamate
CID 123627272
tert-butyl N-(7-bromo-2,3-dimethyl-1H-indol-5-yl)carbamate
CID 59051841
tert-butyl N-(4-diethoxyphosphoryl-4-dimethylphosphoryl-4-fluorobutyl)carbamate
CID 134189842
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate (CID 168955324) is tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate is CCOP(=O)(OCC)C(F)(F)c1sc2c(OCCCC(F)(F)F)cc(NC(=O)OC(C)(C)C)cc2c1Br.
What is the InChIKey of tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate?
The InChIKey is CBVWHNZXOFEREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF5NO6PS/c1-6-33-36(31,34-7-2)22(27,28)18-16(23)14-11-13(29-19(30)35-20(3,4)5)12-15(17(14)37-18)32-10-8-9-21(24,25)26/h11-12H,6-10H2,1-5H3,(H,29,30).
What are the key properties of tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate?
tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate has a molecular weight of 640.40 g/mol, XLogP of 9.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate is sourced from PubChem (CID 168955324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).