tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate

C23H30BrF2O8PS — CID 168955286

IUPACtert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2c(OCCCC(=O)OC)cc(C(=O)OC(C)(C)C)cc2c1Br
InChIInChI=1S/C23H30BrF2O8PS/c1-7-32-35(29,33-8-2)23(25,26)20-18(24)15-12-14(21(28)34-22(3,4)5)13-16(19(15)36-20)31-11-9-10-17(27)30-6/h12-13H,7-11H2,1-6H3
InChIKeyOTOKOJNZWBGMJI-UHFFFAOYSA-N
MW615.43 g/mol
LogP7.27
Rot. Bonds12

About tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate

tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate (PubChem CID 168955286) has the molecular formula C23H30BrF2O8PS and a molecular weight of 615.43 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate
PubChem CID168955286
Molecular FormulaC23H30BrF2O8PS
Molecular Weight615.43 g/mol
Exact Mass614.06
IUPAC Nametert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2c(OCCCC(=O)OC)cc(C(=O)OC(C)(C)C)cc2c1Br
InChIInChI=1S/C23H30BrF2O8PS/c1-7-32-35(29,33-8-2)23(25,26)20-18(24)15-12-14(21(28)34-22(3,4)5)13-16(19(15)36-20)31-11-9-10-17(27)30-6/h12-13H,7-11H2,1-6H3
InChIKeyOTOKOJNZWBGMJI-UHFFFAOYSA-N
XLogP7.27
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.43
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
CID 168955324
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
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-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid
CID 168955260
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
CID 176640223
ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate
CID 11512186
tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
CID 67308434
tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate
CID 140540570
methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 122449041
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate (CID 168955286) is tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate is CCOP(=O)(OCC)C(F)(F)c1sc2c(OCCCC(=O)OC)cc(C(=O)OC(C)(C)C)cc2c1Br.
What is the InChIKey of tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate?
The InChIKey is OTOKOJNZWBGMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrF2O8PS/c1-7-32-35(29,33-8-2)23(25,26)20-18(24)15-12-14(21(28)34-22(3,4)5)13-16(19(15)36-20)31-11-9-10-17(27)30-6/h12-13H,7-11H2,1-6H3.
What are the key properties of tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate?
tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate has a molecular weight of 615.43 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 168955286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).