S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane

C29H46F2NO6PS3 — CID 172584870

IUPACS-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane
SMILESCC.CC(C)C.CCCC(=O)SCCOP(=O)(OCCSC(=O)CCC)C(F)(F)c1ccc2sc(C(=O)NC)cc2c1
InChIInChI=1S/C23H30F2NO6PS3.C4H10.C2H6/c1-4-6-20(27)34-12-10-31-33(30,32-11-13-35-21(28)7-5-2)23(24,25)17-8-9-18-16(14-17)15-19(36-18)22(29)26-3;1-4(2)3;1-2/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,26,29);4H,1-3H3;1-2H3
InChIKeyYISVOPXUWGDFHW-UHFFFAOYSA-N
MW669.86 g/mol
LogP9.34
Rot. Bonds15

About S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane

S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane (PubChem CID 172584870) has the molecular formula C29H46F2NO6PS3 and a molecular weight of 669.86 g/mol. Its IUPAC name is S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane.

Molecular Properties

Compound NameS-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane
PubChem CID172584870
Molecular FormulaC29H46F2NO6PS3
Molecular Weight669.86 g/mol
Exact Mass669.22
IUPAC NameS-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane
SMILESCC.CC(C)C.CCCC(=O)SCCOP(=O)(OCCSC(=O)CCC)C(F)(F)c1ccc2sc(C(=O)NC)cc2c1
InChIInChI=1S/C23H30F2NO6PS3.C4H10.C2H6/c1-4-6-20(27)34-12-10-31-33(30,32-11-13-35-21(28)7-5-2)23(24,25)17-8-9-18-16(14-17)15-19(36-18)22(29)26-3;1-4(2)3;1-2/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,26,29);4H,1-3H3;1-2H3
InChIKeyYISVOPXUWGDFHW-UHFFFAOYSA-N
XLogP9.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.86
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane?
The IUPAC name of S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane (CID 172584870) is S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane.
What is the SMILES notation for S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane?
The canonical SMILES for S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane is CC.CC(C)C.CCCC(=O)SCCOP(=O)(OCCSC(=O)CCC)C(F)(F)c1ccc2sc(C(=O)NC)cc2c1.
What is the InChIKey of S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane?
The InChIKey is YISVOPXUWGDFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2NO6PS3.C4H10.C2H6/c1-4-6-20(27)34-12-10-31-33(30,32-11-13-35-21(28)7-5-2)23(24,25)17-8-9-18-16(14-17)15-19(36-18)22(29)26-3;1-4(2)3;1-2/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,26,29);4H,1-3H3;1-2H3.
What are the key properties of S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane?
S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane has a molecular weight of 669.86 g/mol, XLogP of 9.34, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-butanoylsulfanylethoxy-[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] butanethioate;ethane;2-methylpropane is sourced from PubChem (CID 172584870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).