[[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C16H17F2N2O6PS2 — CID 168954798

IUPAC[[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCNC(=O)c1cc(OCCCS(C)=O)c2sc(C(F)(F)P(=O)(O)O)c(C#N)c2c1
InChIInChI=1S/C16H17F2N2O6PS2/c1-20-15(21)9-6-10-11(8-19)14(16(17,18)27(22,23)24)28-13(10)12(7-9)26-4-3-5-29(2)25/h6-7H,3-5H2,1-2H3,(H,20,21)(H2,22,23,24)
InChIKeyBCSFTBLWJXEOOC-UHFFFAOYSA-N
MW466.42 g/mol
LogP2.51
Rot. Bonds8

About [[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168954798) has the molecular formula C16H17F2N2O6PS2 and a molecular weight of 466.42 g/mol. Its IUPAC name is [[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168954798
Molecular FormulaC16H17F2N2O6PS2
Molecular Weight466.42 g/mol
Exact Mass466.02
IUPAC Name[[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCNC(=O)c1cc(OCCCS(C)=O)c2sc(C(F)(F)P(=O)(O)O)c(C#N)c2c1
InChIInChI=1S/C16H17F2N2O6PS2/c1-20-15(21)9-6-10-11(8-19)14(16(17,18)27(22,23)24)28-13(10)12(7-9)26-4-3-5-29(2)25/h6-7H,3-5H2,1-2H3,(H,20,21)(H2,22,23,24)
InChIKeyBCSFTBLWJXEOOC-UHFFFAOYSA-N
XLogP2.51
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Anticancer agent 142
CID 168476189
[[5-Carbamoyl-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168954792
[[3-Bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168954818
[[3-Bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168954920
[[5-Carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168954973
[[3-Bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168955003
[[3-Bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168955076
[[5-Carbamoyl-7-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168955091
[[5-Carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168955156
[[3-Bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168955183
[[3-Bromo-5-carbamoyl-7-[(2-cyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168955213
[[3-Bromo-5-(methylcarbamoyl)-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168955228

Frequently Asked Questions

What is the IUPAC name of [[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168954798) is [[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is CNC(=O)c1cc(OCCCS(C)=O)c2sc(C(F)(F)P(=O)(O)O)c(C#N)c2c1.
What is the InChIKey of [[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is BCSFTBLWJXEOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N2O6PS2/c1-20-15(21)9-6-10-11(8-19)14(16(17,18)27(22,23)24)28-13(10)12(7-9)26-4-3-5-29(2)25/h6-7H,3-5H2,1-2H3,(H,20,21)(H2,22,23,24).
What are the key properties of [[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 466.42 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-cyano-5-(methylcarbamoyl)-7-(3-methylsulfinylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168954798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).