S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C34H42NO6PS2 — CID 11169756

IUPACS-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)C(C(=O)N/C=C/c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C34H42NO6PS2/c1-33(2,3)31(37)43-23-21-40-42(39,41-22-24-44-32(38)34(4,5)6)29(28-18-12-16-26-15-10-11-17-27(26)28)30(36)35-20-19-25-13-8-7-9-14-25/h7-20,29H,21-24H2,1-6H3,(H,35,36)/b20-19+
InChIKeyNFMPYYRFSXSFSZ-FMQUCBEESA-N
MW655.82 g/mol
LogP8.51
Rot. Bonds13

About S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 11169756) has the molecular formula C34H42NO6PS2 and a molecular weight of 655.82 g/mol. Its IUPAC name is S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID11169756
Molecular FormulaC34H42NO6PS2
Molecular Weight655.82 g/mol
Exact Mass655.22
IUPAC NameS-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)C(C(=O)N/C=C/c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C34H42NO6PS2/c1-33(2,3)31(37)43-23-21-40-42(39,41-22-24-44-32(38)34(4,5)6)29(28-18-12-16-26-15-10-11-17-27(26)28)30(36)35-20-19-25-13-8-7-9-14-25/h7-20,29H,21-24H2,1-6H3,(H,35,36)/b20-19+
InChIKeyNFMPYYRFSXSFSZ-FMQUCBEESA-N
XLogP8.51
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.82
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 11169756) is S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)C(C(=O)N/C=C/c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is NFMPYYRFSXSFSZ-FMQUCBEESA-N. The full InChI is InChI=1S/C34H42NO6PS2/c1-33(2,3)31(37)43-23-21-40-42(39,41-22-24-44-32(38)34(4,5)6)29(28-18-12-16-26-15-10-11-17-27(26)28)30(36)35-20-19-25-13-8-7-9-14-25/h7-20,29H,21-24H2,1-6H3,(H,35,36)/b20-19+.
What are the key properties of S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 655.82 g/mol, XLogP of 8.51, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 11169756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).