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

C16H22N4O4S — CID 24770406

IUPAC2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OCC)nc1)SC
InChIInChI=1S/C16H22N4O4S/c1-4-22-6-7-24-15(21)13(8-17)14(25-3)18-9-12-10-19-16(20-11-12)23-5-2/h10-11,18H,4-7,9H2,1-3H3/b14-13+
InChIKeyUEDNLEZHXHXTGO-BUHFOSPRSA-N
MW366.44 g/mol
LogP1.64
Rot. Bonds11

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

2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate (PubChem CID 24770406) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate
PubChem CID24770406
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OCC)nc1)SC
InChIInChI=1S/C16H22N4O4S/c1-4-22-6-7-24-15(21)13(8-17)14(25-3)18-9-12-10-19-16(20-11-12)23-5-2/h10-11,18H,4-7,9H2,1-3H3/b14-13+
InChIKeyUEDNLEZHXHXTGO-BUHFOSPRSA-N
XLogP1.64
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.64
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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Related Compounds

2-ethoxyethyl (E)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate
CID 24770337
2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]pent-2-enoate
CID 24770202
2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate
CID 24770338

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate?
The IUPAC name of 2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate (CID 24770406) is 2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for 2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate is CCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OCC)nc1)SC.
What is the InChIKey of 2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate?
The InChIKey is UEDNLEZHXHXTGO-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-4-22-6-7-24-15(21)13(8-17)14(25-3)18-9-12-10-19-16(20-11-12)23-5-2/h10-11,18H,4-7,9H2,1-3H3/b14-13+.
What are the key properties of 2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate?
2-ethoxyethyl (E)-2-cyano-3-[(2-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate has a molecular weight of 366.44 g/mol, XLogP of 1.64, 11 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-ethoxypyrimidin-5-yl)methylamino]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 24770406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).