[[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C15H11BrF2NO4PS — CID 175683215

IUPAC[[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESC=C(C)C#Cc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C15H11BrF2NO4PS/c1-7(2)3-4-8-5-9(14(19)20)6-10-11(16)13(25-12(8)10)15(17,18)24(21,22)23/h5-6H,1H2,2H3,(H2,19,20)(H2,21,22,23)
InChIKeyUERGZLAXUNORAG-UHFFFAOYSA-N
MW450.20 g/mol
LogP3.92
Rot. Bonds3

About [[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683215) has the molecular formula C15H11BrF2NO4PS and a molecular weight of 450.20 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683215
Molecular FormulaC15H11BrF2NO4PS
Molecular Weight450.20 g/mol
Exact Mass448.93
IUPAC Name[[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESC=C(C)C#Cc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C15H11BrF2NO4PS/c1-7(2)3-4-8-5-9(14(19)20)6-10-11(16)13(25-12(8)10)15(17,18)24(21,22)23/h5-6H,1H2,2H3,(H2,19,20)(H2,21,22,23)
InChIKeyUERGZLAXUNORAG-UHFFFAOYSA-N
XLogP3.92
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.20
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683215) is [[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is C=C(C)C#Cc1cc(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-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is UERGZLAXUNORAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2NO4PS/c1-7(2)3-4-8-5-9(14(19)20)6-10-11(16)13(25-12(8)10)15(17,18)24(21,22)23/h5-6H,1H2,2H3,(H2,19,20)(H2,21,22,23).
What are the key properties of [[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 450.20 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).