[2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate

C24H37NO3S — CID 78116027

IUPAC[2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(=O)NCCS
InChIInChI=1S/C24H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)28-22-23(26)25-20-21-29/h3-4,6-7,9-10,12-13,15-16,29H,2,5,8,11,14,17-22H2,1H3,(H,25,26)
InChIKeyIDICWZMDHREHJM-UHFFFAOYSA-N
MW419.63 g/mol
LogP5.50
Rot. Bonds17

About [2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate

[2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate (PubChem CID 78116027) has the molecular formula C24H37NO3S and a molecular weight of 419.63 g/mol. Its IUPAC name is [2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate
PubChem CID78116027
Molecular FormulaC24H37NO3S
Molecular Weight419.63 g/mol
Exact Mass419.25
IUPAC Name[2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(=O)NCCS
InChIInChI=1S/C24H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)28-22-23(26)25-20-21-29/h3-4,6-7,9-10,12-13,15-16,29H,2,5,8,11,14,17-22H2,1H3,(H,25,26)
InChIKeyIDICWZMDHREHJM-UHFFFAOYSA-N
XLogP5.50
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-sulfanylethylamino)ethyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 71570239
[2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90184307
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 139440442
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
(5Z,8Z,17Z)-N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 90031560
N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 140637385
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate (CID 78116027) is [2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(=O)NCCS.
What is the InChIKey of [2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate?
The InChIKey is IDICWZMDHREHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)28-22-23(26)25-20-21-29/h3-4,6-7,9-10,12-13,15-16,29H,2,5,8,11,14,17-22H2,1H3,(H,25,26).
What are the key properties of [2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate?
[2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate has a molecular weight of 419.63 g/mol, XLogP of 5.50, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-sulfanylethylamino)ethyl] icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 78116027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).