[[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C15H17BrF2NO7PS2 — CID 168955183

IUPAC[[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)CCCCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C15H17BrF2NO7PS2/c1-29(24,25)5-3-2-4-26-10-7-8(14(19)20)6-9-11(16)13(28-12(9)10)15(17,18)27(21,22)23/h6-7H,2-5H2,1H3,(H2,19,20)(H2,21,22,23)
InChIKeyMRDYRZHCLVZEKU-UHFFFAOYSA-N
MW536.31 g/mol
LogP3.19
Rot. Bonds9

About [[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168955183) has the molecular formula C15H17BrF2NO7PS2 and a molecular weight of 536.31 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168955183
Molecular FormulaC15H17BrF2NO7PS2
Molecular Weight536.31 g/mol
Exact Mass534.93
IUPAC Name[[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)CCCCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C15H17BrF2NO7PS2/c1-29(24,25)5-3-2-4-26-10-7-8(14(19)20)6-9-11(16)13(28-12(9)10)15(17,18)27(21,22)23/h6-7H,2-5H2,1H3,(H2,19,20)(H2,21,22,23)
InChIKeyMRDYRZHCLVZEKU-UHFFFAOYSA-N
XLogP3.19
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.31
LogP ≤ 53.19
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-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168955183) is [[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is CS(=O)(=O)CCCCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12.
What is the InChIKey of [[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is MRDYRZHCLVZEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2NO7PS2/c1-29(24,25)5-3-2-4-26-10-7-8(14(19)20)6-9-11(16)13(28-12(9)10)15(17,18)27(21,22)23/h6-7H,2-5H2,1H3,(H2,19,20)(H2,21,22,23).
What are the key properties of [[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-carbamoyl-7-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 536.31 g/mol, XLogP of 3.19, 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-(4-methylsulfonylbutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168955183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).