1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate

C15H20O5S — CID 53494622

IUPAC1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate
SMILESCCOC(=O)/C(=C/Cc1ccsc1)CC(=O)OCCOC
InChIInChI=1S/C15H20O5S/c1-3-19-15(17)13(5-4-12-6-9-21-11-12)10-14(16)20-8-7-18-2/h5-6,9,11H,3-4,7-8,10H2,1-2H3/b13-5+
InChIKeyVJHWHYZGZDXVLK-WLRTZDKTSA-N
MW312.39 g/mol
LogP2.36
Rot. Bonds9

About 1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate

1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate (PubChem CID 53494622) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate
PubChem CID53494622
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate
SMILESCCOC(=O)/C(=C/Cc1ccsc1)CC(=O)OCCOC
InChIInChI=1S/C15H20O5S/c1-3-19-15(17)13(5-4-12-6-9-21-11-12)10-14(16)20-8-7-18-2/h5-6,9,11H,3-4,7-8,10H2,1-2H3/b13-5+
InChIKeyVJHWHYZGZDXVLK-WLRTZDKTSA-N
XLogP2.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
ethyl 4-(2-thiophen-3-ylethylamino)butanoate
CID 64579329
methyl 3-[2-methoxyethyl(2-thiophen-3-ylethyl)amino]propanoate
CID 78959784
methyl 3-[ethoxycarbonyl(thiophen-3-ylmethyl)amino]propanoate
CID 58293749
3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one
CID 116594135
4-amino-7-methoxy-1-thiophen-3-ylheptan-3-one
CID 116593795
2-methoxyethyl 3-(thiophene-3-carbonylamino)propanoate
CID 86913899
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8654437
2-amino-3-methoxy-N-(2-thiophen-3-ylethyl)propanamide;hydrochloride
CID 120985605
methyl 4-(2-thiophen-3-ylethylamino)butanoate
CID 61473778
diethyl 2-(3-methylbutylidene)butanedioate
CID 87709740

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate?
The IUPAC name of 1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate (CID 53494622) is 1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate is CCOC(=O)/C(=C/Cc1ccsc1)CC(=O)OCCOC.
What is the InChIKey of 1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate?
The InChIKey is VJHWHYZGZDXVLK-WLRTZDKTSA-N. The full InChI is InChI=1S/C15H20O5S/c1-3-19-15(17)13(5-4-12-6-9-21-11-12)10-14(16)20-8-7-18-2/h5-6,9,11H,3-4,7-8,10H2,1-2H3/b13-5+.
What are the key properties of 1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate?
1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate has a molecular weight of 312.39 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(2-methoxyethyl) (2E)-2-(2-thiophen-3-ylethylidene)butanedioate is sourced from PubChem (CID 53494622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).