[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane

C17H24F2NO3PS — CID 156858510

IUPAC[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane
SMILESCCCCCC.CNC(=O)c1cc2cc(C(F)(F)P(O)O)ccc2s1
InChIInChI=1S/C11H10F2NO3PS.C6H14/c1-14-10(15)9-5-6-4-7(2-3-8(6)19-9)11(12,13)18(16)17;1-3-5-6-4-2/h2-5,16-17H,1H3,(H,14,15);3-6H2,1-2H3
InChIKeyWABDSMSIUQYUAI-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.19
Rot. Bonds6

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

[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane (PubChem CID 156858510) has the molecular formula C17H24F2NO3PS and a molecular weight of 391.42 g/mol. Its IUPAC name is [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane.

Molecular Properties

Compound Name[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane
PubChem CID156858510
Molecular FormulaC17H24F2NO3PS
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane
SMILESCCCCCC.CNC(=O)c1cc2cc(C(F)(F)P(O)O)ccc2s1
InChIInChI=1S/C11H10F2NO3PS.C6H14/c1-14-10(15)9-5-6-4-7(2-3-8(6)19-9)11(12,13)18(16)17;1-3-5-6-4-2/h2-5,16-17H,1H3,(H,14,15);3-6H2,1-2H3
InChIKeyWABDSMSIUQYUAI-UHFFFAOYSA-N
XLogP5.19
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]phosphonous acid;hexane?
The IUPAC name of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane (CID 156858510) is [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane.
What is the SMILES notation for [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane?
The canonical SMILES for [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane is CCCCCC.CNC(=O)c1cc2cc(C(F)(F)P(O)O)ccc2s1.
What is the InChIKey of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane?
The InChIKey is WABDSMSIUQYUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2NO3PS.C6H14/c1-14-10(15)9-5-6-4-7(2-3-8(6)19-9)11(12,13)18(16)17;1-3-5-6-4-2/h2-5,16-17H,1H3,(H,14,15);3-6H2,1-2H3.
What are the key properties of [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane?
[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane has a molecular weight of 391.42 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonous acid;hexane is sourced from PubChem (CID 156858510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).