3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide

C23H22BrF2N2O7PS2 — CID 176640223

IUPAC3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
SMILES[C-]#[N+]c1cc(S(C)(=O)=O)ccc1COc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(OCC)OCC)sc12
InChIInChI=1S/C23H22BrF2N2O7PS2/c1-5-34-36(30,35-6-2)23(25,26)21-19(24)16-9-14(22(27)29)10-18(20(16)37-21)33-12-13-7-8-15(38(4,31)32)11-17(13)28-3/h7-11H,5-6,12H2,1-2,4H3,(H2,27,29)
InChIKeyIUMHPRYCKANKJQ-UHFFFAOYSA-N
MW651.44 g/mol
LogP6.61
Rot. Bonds11

About 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide

3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide (PubChem CID 176640223) has the molecular formula C23H22BrF2N2O7PS2 and a molecular weight of 651.44 g/mol. Its IUPAC name is 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
PubChem CID176640223
Molecular FormulaC23H22BrF2N2O7PS2
Molecular Weight651.44 g/mol
Exact Mass649.98
IUPAC Name3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
SMILES[C-]#[N+]c1cc(S(C)(=O)=O)ccc1COc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(OCC)OCC)sc12
InChIInChI=1S/C23H22BrF2N2O7PS2/c1-5-34-36(30,35-6-2)23(25,26)21-19(24)16-9-14(22(27)29)10-18(20(16)37-21)33-12-13-7-8-15(38(4,31)32)11-17(13)28-3/h7-11H,5-6,12H2,1-2,4H3,(H2,27,29)
InChIKeyIUMHPRYCKANKJQ-UHFFFAOYSA-N
XLogP6.61
TPSA126.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.44
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid
CID 168955260
3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid
CID 168955410
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
tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate
CID 168955286
[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683222
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954805
[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954976
tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
CID 168955324
3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane
CID 168955215
[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955176
[[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid
CID 168954938
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide?
The IUPAC name of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide (CID 176640223) is 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide.
What is the SMILES notation for 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide?
The canonical SMILES for 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide is [C-]#[N+]c1cc(S(C)(=O)=O)ccc1COc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(OCC)OCC)sc12.
What is the InChIKey of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide?
The InChIKey is IUMHPRYCKANKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF2N2O7PS2/c1-5-34-36(30,35-6-2)23(25,26)21-19(24)16-9-14(22(27)29)10-18(20(16)37-21)33-12-13-7-8-15(38(4,31)32)11-17(13)28-3/h7-11H,5-6,12H2,1-2,4H3,(H2,27,29).
What are the key properties of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide?
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide has a molecular weight of 651.44 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 176640223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).