diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide

C10H13BrF2N3O4PS — CID 140766237

IUPACdiazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1cc2cc(C(F)(F)P(=O)([O-])[O-])c(Br)cc2s1.[NH4+].[NH4+]
InChIInChI=1S/C10H7BrF2NO4PS.2H3N/c11-6-3-7-4(2-8(20-7)9(14)15)1-5(6)10(12,13)19(16,17)18;;/h1-3H,(H2,14,15)(H2,16,17,18);2*1H3
InChIKeyHIQUJXXRQIUJBG-UHFFFAOYSA-N
MW420.17 g/mol
LogP2.48
Rot. Bonds3

About diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide

diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 140766237) has the molecular formula C10H13BrF2N3O4PS and a molecular weight of 420.17 g/mol. Its IUPAC name is diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Namediazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide
PubChem CID140766237
Molecular FormulaC10H13BrF2N3O4PS
Molecular Weight420.17 g/mol
Exact Mass418.95
IUPAC Namediazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1cc2cc(C(F)(F)P(=O)([O-])[O-])c(Br)cc2s1.[NH4+].[NH4+]
InChIInChI=1S/C10H7BrF2NO4PS.2H3N/c11-6-3-7-4(2-8(20-7)9(14)15)1-5(6)10(12,13)19(16,17)18;;/h1-3H,(H2,14,15)(H2,16,17,18);2*1H3
InChIKeyHIQUJXXRQIUJBG-UHFFFAOYSA-N
XLogP2.48
TPSA179.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.17
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide (CID 140766237) is diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide is NC(=O)c1cc2cc(C(F)(F)P(=O)([O-])[O-])c(Br)cc2s1.[NH4+].[NH4+].
What is the InChIKey of diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HIQUJXXRQIUJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2NO4PS.2H3N/c11-6-3-7-4(2-8(20-7)9(14)15)1-5(6)10(12,13)19(16,17)18;;/h1-3H,(H2,14,15)(H2,16,17,18);2*1H3.
What are the key properties of diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide?
diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 420.17 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;6-bromo-5-[difluoro(phosphonato)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 140766237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).