2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C26H38O2S — CID 11015192

IUPAC2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCc1ccsc1
InChIInChI=1S/C26H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(27)28-22-20-25-21-23-29-24-25/h6-7,9-10,12-13,15-16,21,23-24H,2-5,8,11,14,17-20,22H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyCHYTYNWDGNFICV-DOFZRALJSA-N
MW414.66 g/mol
LogP7.98
Rot. Bonds17

About 2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 11015192) has the molecular formula C26H38O2S and a molecular weight of 414.66 g/mol. Its IUPAC name is 2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID11015192
Molecular FormulaC26H38O2S
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCc1ccsc1
InChIInChI=1S/C26H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(27)28-22-20-25-21-23-29-24-25/h6-7,9-10,12-13,15-16,21,23-24H,2-5,8,11,14,17-20,22H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKeyCHYTYNWDGNFICV-DOFZRALJSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5Z,8Z,11Z,14Z-Eicosatetraenoic acid, 3-thienylmethyl ester
CID 9801139
Diethyl (3-thienyl)malonate
CID 3015942
Methyl 3-thienylacetate
CID 94041
Icosa-5,8,11,14-tetraenoic acid 2-thiophen-2-yl-ethyl ester
CID 11825838
Ethyl 3-thiopheneacetate
CID 520865
Ethyl 2-(5-methylthiophen-3-yl)acetate
CID 64985223
Methyl 3-(thiophen-3-yl)propanoate
CID 9793962
Poly(3-(ethyl-6-hexanoate)thiophene-2,5-diyl)
CID 24722732
Ethyl (diethoxyphosphoryl)(3-thienyl)acetate
CID 370303
tert-Butyl 2-(thiophen-3-yl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961909
Ethyl 2-(thiophen-3-yl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961940
ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate
CID 164670939

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of 2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 11015192) is 2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for 2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for 2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCc1ccsc1.
What is the InChIKey of 2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is CHYTYNWDGNFICV-DOFZRALJSA-N. The full InChI is InChI=1S/C26H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(27)28-22-20-25-21-23-29-24-25/h6-7,9-10,12-13,15-16,21,23-24H,2-5,8,11,14,17-20,22H2,1H3/b7-6-,10-9-,13-12-,16-15-.
What are the key properties of 2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 414.66 g/mol, XLogP of 7.98, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-ylethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 11015192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).