ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate

C22H28O4S2 — CID 15270642

IUPACethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate
SMILESCCOC(=O)CCCCCCCC(CC(=O)c1cccs1)C(=O)c1cccs1
InChIInChI=1S/C22H28O4S2/c1-2-26-21(24)13-7-5-3-4-6-10-17(22(25)20-12-9-15-28-20)16-18(23)19-11-8-14-27-19/h8-9,11-12,14-15,17H,2-7,10,13,16H2,1H3
InChIKeyHOHUJVFDUDYVDT-UHFFFAOYSA-N
MW420.60 g/mol
LogP6.18
Rot. Bonds14

About ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate

ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate (PubChem CID 15270642) has the molecular formula C22H28O4S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate.

Molecular Properties

Compound Nameethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate
PubChem CID15270642
Molecular FormulaC22H28O4S2
Molecular Weight420.60 g/mol
Exact Mass420.14
IUPAC Nameethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate
SMILESCCOC(=O)CCCCCCCC(CC(=O)c1cccs1)C(=O)c1cccs1
InChIInChI=1S/C22H28O4S2/c1-2-26-21(24)13-7-5-3-4-6-10-17(22(25)20-12-9-15-28-20)16-18(23)19-11-8-14-27-19/h8-9,11-12,14-15,17H,2-7,10,13,16H2,1H3
InChIKeyHOHUJVFDUDYVDT-UHFFFAOYSA-N
XLogP6.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
ethyl 6-amino-6-thiophen-2-ylhexanoate
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ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate
CID 81408777
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
3-methyl-1-thiophen-2-ylhexan-1-one
CID 62621869
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870

Frequently Asked Questions

What is the IUPAC name of ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate?
The IUPAC name of ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate (CID 15270642) is ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate.
What is the SMILES notation for ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate?
The canonical SMILES for ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate is CCOC(=O)CCCCCCCC(CC(=O)c1cccs1)C(=O)c1cccs1.
What is the InChIKey of ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate?
The InChIKey is HOHUJVFDUDYVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S2/c1-2-26-21(24)13-7-5-3-4-6-10-17(22(25)20-12-9-15-28-20)16-18(23)19-11-8-14-27-19/h8-9,11-12,14-15,17H,2-7,10,13,16H2,1H3.
What are the key properties of ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate?
ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate has a molecular weight of 420.60 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-oxo-9-(thiophene-2-carbonyl)-11-thiophen-2-ylundecanoate is sourced from PubChem (CID 15270642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).