[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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Related Compounds

N-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 90142340
[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphonic acid;formaldehyde;N-(1-methylazetidin-3-yl)methanesulfinamide;1-pyrrolidin-1-ylhexan-1-one
CID 168980875
N-methyl-5-prop-1-en-2-yl-1-benzothiophene-2-carboxamide
CID 143033342
5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 169171044
5-amino-N-octan-2-yl-1-benzothiophene-2-carboxamide
CID 61476113
N-(1-aminohexan-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119665559
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
N-(2-amino-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119627888
N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723346
propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 178108631
[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate
CID 169170745
N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119430331

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).