[[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C15H18BrF2N2O7PS2 — CID 168955003

IUPAC[[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCN(C)S(=O)(=O)CCCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C15H18BrF2N2O7PS2/c1-20(2)30(25,26)5-3-4-27-10-7-8(14(19)21)6-9-11(16)13(29-12(9)10)15(17,18)28(22,23)24/h6-7H,3-5H2,1-2H3,(H2,19,21)(H2,22,23,24)
InChIKeyLWTPNPORLJJUTF-UHFFFAOYSA-N
MW551.32 g/mol
LogP2.65
Rot. Bonds9

About [[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168955003) has the molecular formula C15H18BrF2N2O7PS2 and a molecular weight of 551.32 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168955003
Molecular FormulaC15H18BrF2N2O7PS2
Molecular Weight551.32 g/mol
Exact Mass549.94
IUPAC Name[[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCN(C)S(=O)(=O)CCCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C15H18BrF2N2O7PS2/c1-20(2)30(25,26)5-3-4-27-10-7-8(14(19)21)6-9-11(16)13(29-12(9)10)15(17,18)28(22,23)24/h6-7H,3-5H2,1-2H3,(H2,19,21)(H2,22,23,24)
InChIKeyLWTPNPORLJJUTF-UHFFFAOYSA-N
XLogP2.65
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.32
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168955003) is [[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is CN(C)S(=O)(=O)CCCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12.
What is the InChIKey of [[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is LWTPNPORLJJUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2N2O7PS2/c1-20(2)30(25,26)5-3-4-27-10-7-8(14(19)21)6-9-11(16)13(29-12(9)10)15(17,18)28(22,23)24/h6-7H,3-5H2,1-2H3,(H2,19,21)(H2,22,23,24).
What are the key properties of [[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 551.32 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-[3-(dimethylsulfamoyl)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168955003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).