difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate

C29H27F7NO5PS — CID 178108689

IUPACdifluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate
SMILESCCCOC(=O)C(C)N.FCF.O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc2cc(CPOc3ccccc3)ccc2s1
InChIInChI=1S/C22H12F5O3PS.C6H13NO2.CH2F2/c23-16-17(24)19(26)21(20(27)18(16)25)29-22(28)15-9-12-8-11(6-7-14(12)32-15)10-31-30-13-4-2-1-3-5-13;1-3-4-9-6(8)5(2)7;2-1-3/h1-9,31H,10H2;5H,3-4,7H2,1-2H3;1H2
InChIKeyZZPCGTYBWXDOLR-UHFFFAOYSA-N
MW665.56 g/mol
LogP8.16
Rot. Bonds9

About difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate

difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate (PubChem CID 178108689) has the molecular formula C29H27F7NO5PS and a molecular weight of 665.56 g/mol. Its IUPAC name is difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate.

Molecular Properties

Compound Namedifluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate
PubChem CID178108689
Molecular FormulaC29H27F7NO5PS
Molecular Weight665.56 g/mol
Exact Mass665.12
IUPAC Namedifluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate
SMILESCCCOC(=O)C(C)N.FCF.O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc2cc(CPOc3ccccc3)ccc2s1
InChIInChI=1S/C22H12F5O3PS.C6H13NO2.CH2F2/c23-16-17(24)19(26)21(20(27)18(16)25)29-22(28)15-9-12-8-11(6-7-14(12)32-15)10-31-30-13-4-2-1-3-5-13;1-3-4-9-6(8)5(2)7;2-1-3/h1-9,31H,10H2;5H,3-4,7H2,1-2H3;1H2
InChIKeyZZPCGTYBWXDOLR-UHFFFAOYSA-N
XLogP8.16
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.56
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 176805420
[[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium
CID 169170938
cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane
CID 168982594
(2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate
CID 156858548
propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate
CID 169219280
(2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate
CID 178108613
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
[(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 178108729
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
CID 168980795
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
1-(5-ethyl-1-benzothiophen-2-yl)ethanone
CID 143033233
2-phenoxyethyl 2-aminopropanoate
CID 61301873

Frequently Asked Questions

What is the IUPAC name of difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate?
The IUPAC name of difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate (CID 178108689) is difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate.
What is the SMILES notation for difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate?
The canonical SMILES for difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate is CCCOC(=O)C(C)N.FCF.O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc2cc(CPOc3ccccc3)ccc2s1.
What is the InChIKey of difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate?
The InChIKey is ZZPCGTYBWXDOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5O3PS.C6H13NO2.CH2F2/c23-16-17(24)19(26)21(20(27)18(16)25)29-22(28)15-9-12-8-11(6-7-14(12)32-15)10-31-30-13-4-2-1-3-5-13;1-3-4-9-6(8)5(2)7;2-1-3/h1-9,31H,10H2;5H,3-4,7H2,1-2H3;1H2.
What are the key properties of difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate?
difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate has a molecular weight of 665.56 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate is sourced from PubChem (CID 178108689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).