3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane

C17H23BrF2NO3PS — CID 168955215

IUPAC3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane
SMILESCC.CCOP(OCC)C(F)(F)c1sc2c(C)cc(C(N)=O)cc2c1Br
InChIInChI=1S/C15H17BrF2NO3PS.C2H6/c1-4-21-23(22-5-2)15(17,18)13-11(16)10-7-9(14(19)20)6-8(3)12(10)24-13;1-2/h6-7H,4-5H2,1-3H3,(H2,19,20);1-2H3
InChIKeyMYVQCTGXUYKCBD-UHFFFAOYSA-N
MW470.32 g/mol
LogP6.53
Rot. Bonds7

About 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane

3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane (PubChem CID 168955215) has the molecular formula C17H23BrF2NO3PS and a molecular weight of 470.32 g/mol. Its IUPAC name is 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane.

Molecular Properties

Compound Name3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane
PubChem CID168955215
Molecular FormulaC17H23BrF2NO3PS
Molecular Weight470.32 g/mol
Exact Mass469.03
IUPAC Name3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane
SMILESCC.CCOP(OCC)C(F)(F)c1sc2c(C)cc(C(N)=O)cc2c1Br
InChIInChI=1S/C15H17BrF2NO3PS.C2H6/c1-4-21-23(22-5-2)15(17,18)13-11(16)10-7-9(14(19)20)6-8(3)12(10)24-13;1-2/h6-7H,4-5H2,1-3H3,(H2,19,20);1-2H3
InChIKeyMYVQCTGXUYKCBD-UHFFFAOYSA-N
XLogP6.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.32
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid
CID 168954938
[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954976
2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide
CID 168954859
3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954953
azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride
CID 174052576
1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea
CID 168954810
[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955176
[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683222
[[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane
CID 168954918
3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol
CID 168954840
3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid
CID 168955410
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
CID 176640223

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane?
The IUPAC name of 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane (CID 168955215) is 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane.
What is the SMILES notation for 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane?
The canonical SMILES for 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane is CC.CCOP(OCC)C(F)(F)c1sc2c(C)cc(C(N)=O)cc2c1Br.
What is the InChIKey of 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane?
The InChIKey is MYVQCTGXUYKCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2NO3PS.C2H6/c1-4-21-23(22-5-2)15(17,18)13-11(16)10-7-9(14(19)20)6-8(3)12(10)24-13;1-2/h6-7H,4-5H2,1-3H3,(H2,19,20);1-2H3.
What are the key properties of 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane?
3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane has a molecular weight of 470.32 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane is sourced from PubChem (CID 168955215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).