2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine

C18H28N2O2S — CID 165407962

IUPAC2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine
SMILESCCCC(=O)OCCN(C)C.[H]/N=C/C=C(C)/C=C/c1cccs1
InChIInChI=1S/C10H11NS.C8H17NO2/c1-9(6-7-11)4-5-10-3-2-8-12-10;1-4-5-8(10)11-7-6-9(2)3/h2-8,11H,1H3;4-7H2,1-3H3/b5-4+,9-6+,11-7+;
InChIKeyGLRAUGICGQMOJN-VOLJNXJNSA-N
MW336.50 g/mol
LogP4.25
Rot. Bonds8

About 2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine

2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine (PubChem CID 165407962) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine
PubChem CID165407962
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine
SMILESCCCC(=O)OCCN(C)C.[H]/N=C/C=C(C)/C=C/c1cccs1
InChIInChI=1S/C10H11NS.C8H17NO2/c1-9(6-7-11)4-5-10-3-2-8-12-10;1-4-5-8(10)11-7-6-9(2)3/h2-8,11H,1H3;4-7H2,1-3H3/b5-4+,9-6+,11-7+;
InChIKeyGLRAUGICGQMOJN-VOLJNXJNSA-N
XLogP4.25
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine?
The IUPAC name of 2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine (CID 165407962) is 2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine.
What is the SMILES notation for 2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine?
The canonical SMILES for 2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine is CCCC(=O)OCCN(C)C.[H]/N=C/C=C(C)/C=C/c1cccs1.
What is the InChIKey of 2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine?
The InChIKey is GLRAUGICGQMOJN-VOLJNXJNSA-N. The full InChI is InChI=1S/C10H11NS.C8H17NO2/c1-9(6-7-11)4-5-10-3-2-8-12-10;1-4-5-8(10)11-7-6-9(2)3/h2-8,11H,1H3;4-7H2,1-3H3/b5-4+,9-6+,11-7+;.
What are the key properties of 2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine?
2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine has a molecular weight of 336.50 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl butanoate;(2E,4E)-3-methyl-5-thiophen-2-ylpenta-2,4-dien-1-imine is sourced from PubChem (CID 165407962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).