[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid

C11H10F2NO4PS — CID 168980877

IUPAC[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESCNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C11H10F2NO4PS/c1-14-10(15)9-5-6-4-7(2-3-8(6)20-9)11(12,13)19(16,17)18/h2-5H,1H3,(H,14,15)(H2,16,17,18)
InChIKeyQVUDNKRYMFWGAO-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.49
Rot. Bonds3

About [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid

[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 168980877) has the molecular formula C11H10F2NO4PS and a molecular weight of 321.24 g/mol. Its IUPAC name is [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid
PubChem CID168980877
Molecular FormulaC11H10F2NO4PS
Molecular Weight321.24 g/mol
Exact Mass321.00
IUPAC Name[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESCNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C11H10F2NO4PS/c1-14-10(15)9-5-6-4-7(2-3-8(6)20-9)11(12,13)19(16,17)18/h2-5H,1H3,(H,14,15)(H2,16,17,18)
InChIKeyQVUDNKRYMFWGAO-UHFFFAOYSA-N
XLogP2.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 168980877) is [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid is CNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.
What is the InChIKey of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid?
The InChIKey is QVUDNKRYMFWGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2NO4PS/c1-14-10(15)9-5-6-4-7(2-3-8(6)20-9)11(12,13)19(16,17)18/h2-5H,1H3,(H,14,15)(H2,16,17,18).
What are the key properties of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid?
[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 321.24 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 168980877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).