cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane

C41H59F3NO5PS2 — CID 168982594

IUPACcyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane
SMILESC1CC1.CC.CC.CCC.CCCOC(=O)CNP(Oc1ccccc1)C(F)c1ccc2sc(C(=O)Oc3c(F)c(C)c(C)c(C)c3F)cc2c1.CS
InChIInChI=1S/C30H29F3NO5PS.C3H6.C3H8.2C2H6.CH4S/c1-5-13-37-25(35)16-34-40(39-22-9-7-6-8-10-22)29(33)20-11-12-23-21(14-20)15-24(41-23)30(36)38-28-26(31)18(3)17(2)19(4)27(28)32;1-2-3-1;1-3-2;3*1-2/h6-12,14-15,29,34H,5,13,16H2,1-4H3;1-3H2;3H2,1-2H3;2*1-2H3;2H,1H3
InChIKeySALYPGLECKOUEN-UHFFFAOYSA-N
MW798.03 g/mol
LogP13.41
Rot. Bonds11

About cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane

cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane (PubChem CID 168982594) has the molecular formula C41H59F3NO5PS2 and a molecular weight of 798.03 g/mol. Its IUPAC name is cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane.

Molecular Properties

Compound Namecyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane
PubChem CID168982594
Molecular FormulaC41H59F3NO5PS2
Molecular Weight798.03 g/mol
Exact Mass797.35
IUPAC Namecyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane
SMILESC1CC1.CC.CC.CCC.CCCOC(=O)CNP(Oc1ccccc1)C(F)c1ccc2sc(C(=O)Oc3c(F)c(C)c(C)c(C)c3F)cc2c1.CS
InChIInChI=1S/C30H29F3NO5PS.C3H6.C3H8.2C2H6.CH4S/c1-5-13-37-25(35)16-34-40(39-22-9-7-6-8-10-22)29(33)20-11-12-23-21(14-20)15-24(41-23)30(36)38-28-26(31)18(3)17(2)19(4)27(28)32;1-2-3-1;1-3-2;3*1-2/h6-12,14-15,29,34H,5,13,16H2,1-4H3;1-3H2;3H2,1-2H3;2*1-2H3;2H,1H3
InChIKeySALYPGLECKOUEN-UHFFFAOYSA-N
XLogP13.41
TPSA73.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.03
LogP ≤ 513.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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
difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate
CID 178108689
(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
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887185
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887183
(2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate
CID 156858548
prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
CID 178108412
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
CID 168982531

Frequently Asked Questions

What is the IUPAC name of cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane?
The IUPAC name of 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) is cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane.
What is the SMILES notation for cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane?
The canonical SMILES for cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane is C1CC1.CC.CC.CCC.CCCOC(=O)CNP(Oc1ccccc1)C(F)c1ccc2sc(C(=O)Oc3c(F)c(C)c(C)c(C)c3F)cc2c1.CS.
What is the InChIKey of cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane?
The InChIKey is SALYPGLECKOUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3NO5PS.C3H6.C3H8.2C2H6.CH4S/c1-5-13-37-25(35)16-34-40(39-22-9-7-6-8-10-22)29(33)20-11-12-23-21(14-20)15-24(41-23)30(36)38-28-26(31)18(3)17(2)19(4)27(28)32;1-2-3-1;1-3-2;3*1-2/h6-12,14-15,29,34H,5,13,16H2,1-4H3;1-3H2;3H2,1-2H3;2*1-2H3;2H,1H3.
What are the key properties of cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane?
cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane has a molecular weight of 798.03 g/mol, XLogP of 13.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;(2,6-difluoro-3,4,5-trimethylphenyl) 5-[fluoro-[[(2-oxo-2-propoxyethyl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate;ethane;methanethiol;propane is sourced from PubChem (CID 168982594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).