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

C13H16F2NO4PS — CID 169171016

IUPAC[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;ethane
SMILESCC.CNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C11H10F2NO4PS.C2H6/c1-14-10(15)9-5-6-4-7(2-3-8(6)20-9)11(12,13)19(16,17)18;1-2/h2-5H,1H3,(H,14,15)(H2,16,17,18);1-2H3
InChIKeyDZLOGBFLAKLWQP-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.51
Rot. Bonds3

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

[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;ethane (PubChem CID 169171016) has the molecular formula C13H16F2NO4PS and a molecular weight of 351.31 g/mol. Its IUPAC name is [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;ethane.

Molecular Properties

Compound Name[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;ethane
PubChem CID169171016
Molecular FormulaC13H16F2NO4PS
Molecular Weight351.31 g/mol
Exact Mass351.05
IUPAC Name[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;ethane
SMILESCC.CNC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C11H10F2NO4PS.C2H6/c1-14-10(15)9-5-6-4-7(2-3-8(6)20-9)11(12,13)19(16,17)18;1-2/h2-5H,1H3,(H,14,15)(H2,16,17,18);1-2H3
InChIKeyDZLOGBFLAKLWQP-UHFFFAOYSA-N
XLogP3.51
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.51
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;ethane?
The IUPAC name of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;ethane (CID 169171016) is [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;ethane.
What is the SMILES notation for [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;ethane?
The canonical SMILES for [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;ethane is CC.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;ethane?
The InChIKey is DZLOGBFLAKLWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2NO4PS.C2H6/c1-14-10(15)9-5-6-4-7(2-3-8(6)20-9)11(12,13)19(16,17)18;1-2/h2-5H,1H3,(H,14,15)(H2,16,17,18);1-2H3.
What are the key properties of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;ethane?
[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;ethane has a molecular weight of 351.31 g/mol, XLogP of 3.51, 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;ethane is sourced from PubChem (CID 169171016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).