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

C10H7BrF2NO4PS — CID 168954932

IUPAC[(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
SMILESNC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C10H7BrF2NO4PS/c11-7-5-3-4(9(14)15)1-2-6(5)20-8(7)10(12,13)19(16,17)18/h1-3H,(H2,14,15)(H2,16,17,18)
InChIKeyRAFXEGRBNNBOQP-UHFFFAOYSA-N
MW386.11 g/mol
LogP2.99
Rot. Bonds3

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

[(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid (PubChem CID 168954932) has the molecular formula C10H7BrF2NO4PS and a molecular weight of 386.11 g/mol. Its IUPAC name is [(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
PubChem CID168954932
Molecular FormulaC10H7BrF2NO4PS
Molecular Weight386.11 g/mol
Exact Mass384.90
IUPAC Name[(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
SMILESNC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C10H7BrF2NO4PS/c11-7-5-3-4(9(14)15)1-2-6(5)20-8(7)10(12,13)19(16,17)18/h1-3H,(H2,14,15)(H2,16,17,18)
InChIKeyRAFXEGRBNNBOQP-UHFFFAOYSA-N
XLogP2.99
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.11
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

((6-Bromo-2-Carbamoylbenzo[b]Thiophen-5-yl)Difluoromethyl)Phosphonate
CID 118343178
5-(Trifluoromethyl)benzothiophene-2-carbohydroxamic acid
CID 19985580
[(5-Bromo-2-carbamoyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid
CID 178323150
[(3-Bromo-6-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid
CID 168954774
((3-Bromo-5-carbamoyl-7-(3-methoxy-3-methylbut-1-yn-1-yl)benzo[b]thiophen-2-yl)difluoromethyl)phosphonic acid
CID 168954811
[[5-[Bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 168954819
[[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

Frequently Asked Questions

What is the IUPAC name of [(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The IUPAC name of [(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid (CID 168954932) is [(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid.
What is the SMILES notation for [(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The canonical SMILES for [(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid is NC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
The InChIKey is RAFXEGRBNNBOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2NO4PS/c11-7-5-3-4(9(14)15)1-2-6(5)20-8(7)10(12,13)19(16,17)18/h1-3H,(H2,14,15)(H2,16,17,18).
What are the key properties of [(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid?
[(3-bromo-5-carbamoyl-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid has a molecular weight of 386.11 g/mol, XLogP of 2.99, 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-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168954932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).