2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate

C15H20N4O4S — CID 24770337

IUPAC2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OC)nc1)SC
InChIInChI=1S/C15H20N4O4S/c1-4-22-5-6-23-14(20)12(7-16)13(24-3)17-8-11-9-18-15(21-2)19-10-11/h9-10,17H,4-6,8H2,1-3H3/b13-12+
InChIKeyQWUMDVBZWWMOSD-OUKQBFOZSA-N
MW352.42 g/mol
LogP1.25
Rot. Bonds10

About 2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate

2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate (PubChem CID 24770337) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate
PubChem CID24770337
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OC)nc1)SC
InChIInChI=1S/C15H20N4O4S/c1-4-22-5-6-23-14(20)12(7-16)13(24-3)17-8-11-9-18-15(21-2)19-10-11/h9-10,17H,4-6,8H2,1-3H3/b13-12+
InChIKeyQWUMDVBZWWMOSD-OUKQBFOZSA-N
XLogP1.25
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate?
The IUPAC name of 2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate (CID 24770337) is 2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for 2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate is CCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OC)nc1)SC.
What is the InChIKey of 2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate?
The InChIKey is QWUMDVBZWWMOSD-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-4-22-5-6-23-14(20)12(7-16)13(24-3)17-8-11-9-18-15(21-2)19-10-11/h9-10,17H,4-6,8H2,1-3H3/b13-12+.
What are the key properties of 2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate?
2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate has a molecular weight of 352.42 g/mol, XLogP of 1.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 24770337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).