2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate

C17H24N4O3S — CID 24770206

IUPAC2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1ccc(N(C)C)nc1)SC
InChIInChI=1S/C17H24N4O3S/c1-5-23-8-9-24-17(22)14(10-18)16(25-4)20-12-13-6-7-15(19-11-13)21(2)3/h6-7,11,20H,5,8-9,12H2,1-4H3/b16-14+
InChIKeyILUHJJXDWMWKBA-JQIJEIRASA-N
MW364.47 g/mol
LogP1.92
Rot. Bonds10

About 2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate

2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate (PubChem CID 24770206) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate
PubChem CID24770206
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1ccc(N(C)C)nc1)SC
InChIInChI=1S/C17H24N4O3S/c1-5-23-8-9-24-17(22)14(10-18)16(25-4)20-12-13-6-7-15(19-11-13)21(2)3/h6-7,11,20H,5,8-9,12H2,1-4H3/b16-14+
InChIKeyILUHJJXDWMWKBA-JQIJEIRASA-N
XLogP1.92
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate?
The IUPAC name of 2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate (CID 24770206) is 2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for 2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate is CCOCCOC(=O)/C(C#N)=C(\NCc1ccc(N(C)C)nc1)SC.
What is the InChIKey of 2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate?
The InChIKey is ILUHJJXDWMWKBA-JQIJEIRASA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-5-23-8-9-24-17(22)14(10-18)16(25-4)20-12-13-6-7-15(19-11-13)21(2)3/h6-7,11,20H,5,8-9,12H2,1-4H3/b16-14+.
What are the key properties of 2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate?
2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate has a molecular weight of 364.47 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 24770206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).