[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate

C20H22N5O5PS — CID 175231152

IUPAC[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)ON(C)c1nc(SC(C(N)=O)c2ccccc2)c(C#N)c(CC)c1C#N
InChIInChI=1S/C20H22N5O5PS/c1-4-14-15(11-21)19(25(3)30-31(27,28)29-5-2)24-20(16(14)12-22)32-17(18(23)26)13-9-7-6-8-10-13/h6-10,17H,4-5H2,1-3H3,(H2,23,26)(H,27,28)
InChIKeyGYEAPLSHZLFHJY-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.21
Rot. Bonds10

About [[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate

[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate (PubChem CID 175231152) has the molecular formula C20H22N5O5PS and a molecular weight of 475.47 g/mol. Its IUPAC name is [[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate.

Molecular Properties

Compound Name[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate
PubChem CID175231152
Molecular FormulaC20H22N5O5PS
Molecular Weight475.47 g/mol
Exact Mass475.11
IUPAC Name[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)ON(C)c1nc(SC(C(N)=O)c2ccccc2)c(C#N)c(CC)c1C#N
InChIInChI=1S/C20H22N5O5PS/c1-4-14-15(11-21)19(25(3)30-31(27,28)29-5-2)24-20(16(14)12-22)32-17(18(23)26)13-9-7-6-8-10-13/h6-10,17H,4-5H2,1-3H3,(H2,23,26)(H,27,28)
InChIKeyGYEAPLSHZLFHJY-UHFFFAOYSA-N
XLogP3.21
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate?
The IUPAC name of [[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate (CID 175231152) is [[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate.
What is the SMILES notation for [[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate?
The canonical SMILES for [[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate is CCOP(=O)(O)ON(C)c1nc(SC(C(N)=O)c2ccccc2)c(C#N)c(CC)c1C#N.
What is the InChIKey of [[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate?
The InChIKey is GYEAPLSHZLFHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N5O5PS/c1-4-14-15(11-21)19(25(3)30-31(27,28)29-5-2)24-20(16(14)12-22)32-17(18(23)26)13-9-7-6-8-10-13/h6-10,17H,4-5H2,1-3H3,(H2,23,26)(H,27,28).
What are the key properties of [[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate?
[[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate has a molecular weight of 475.47 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(2-amino-2-oxo-1-phenylethyl)sulfanyl-3,5-dicyano-4-ethyl-2-pyridinyl]-methylamino] ethyl hydrogen phosphate is sourced from PubChem (CID 175231152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).