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

C16H15BrF2NO5PS — CID 168954811

IUPAC[[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCOC(C)(C)C#Cc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C16H15BrF2NO5PS/c1-15(2,25-3)5-4-8-6-9(14(20)21)7-10-11(17)13(27-12(8)10)16(18,19)26(22,23)24/h6-7H,1-3H3,(H2,20,21)(H2,22,23,24)
InChIKeyNYXUMJHUNMSZOC-UHFFFAOYSA-N
MW482.24 g/mol
LogP3.77
Rot. Bonds4

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

[[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168954811) has the molecular formula C16H15BrF2NO5PS and a molecular weight of 482.24 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168954811
Molecular FormulaC16H15BrF2NO5PS
Molecular Weight482.24 g/mol
Exact Mass480.96
IUPAC Name[[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCOC(C)(C)C#Cc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C16H15BrF2NO5PS/c1-15(2,25-3)5-4-8-6-9(14(20)21)7-10-11(17)13(27-12(8)10)16(18,19)26(22,23)24/h6-7H,1-3H3,(H2,20,21)(H2,22,23,24)
InChIKeyNYXUMJHUNMSZOC-UHFFFAOYSA-N
XLogP3.77
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.24
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3-Bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
CID 168954932
((6-Bromo-2-Carbamoylbenzo[b]Thiophen-5-yl)Difluoromethyl)Phosphonate
CID 118343178
[(3-Bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
CID 168954774
[[3-Bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168955118
[(3-Bromo-7-butylsulfanyl-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
CID 169956274
[[3-Bromo-5-carbamoyl-7-(4-sulfamoylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 169956275
[[3-Bromo-5-carbamoyl-7-(4-sulfamoylbutyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 169956282
[[3-Bromo-5-carbamoyl-7-(2-phenylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 169956284
[[3-Bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 174079796
[[3-Bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683148
[[3-Bromo-5-carbamoyl-7-(3-methylbut-3-en-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683215
Diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide
CID 140766237

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168954811) is [[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is COC(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-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is NYXUMJHUNMSZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2NO5PS/c1-15(2,25-3)5-4-8-6-9(14(20)21)7-10-11(17)13(27-12(8)10)16(18,19)26(22,23)24/h6-7H,1-3H3,(H2,20,21)(H2,22,23,24).
What are the key properties of [[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 482.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-ynyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168954811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).