ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate

C25H35NO2S — CID 57047552

IUPACethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NCCCCCCCCC=Cc2cccs2)cc1
InChIInChI=1S/C25H35NO2S/c1-2-28-25(27)19-16-22-14-17-23(18-15-22)26-20-10-8-6-4-3-5-7-9-12-24-13-11-21-29-24/h9,11-15,17-18,21,26H,2-8,10,16,19-20H2,1H3
InChIKeyUZPVBLFBRPJFOH-UHFFFAOYSA-N
MW413.63 g/mol
LogP7.10
Rot. Bonds15

About ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate

ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate (PubChem CID 57047552) has the molecular formula C25H35NO2S and a molecular weight of 413.63 g/mol. Its IUPAC name is ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate
PubChem CID57047552
Molecular FormulaC25H35NO2S
Molecular Weight413.63 g/mol
Exact Mass413.24
IUPAC Nameethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NCCCCCCCCC=Cc2cccs2)cc1
InChIInChI=1S/C25H35NO2S/c1-2-28-25(27)19-16-22-14-17-23(18-15-22)26-20-10-8-6-4-3-5-7-9-12-24-13-11-21-29-24/h9,11-15,17-18,21,26H,2-8,10,16,19-20H2,1H3
InChIKeyUZPVBLFBRPJFOH-UHFFFAOYSA-N
XLogP7.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-{[(5-Chlorothiophen-2-yl)methyl]amino}phenyl)propanoic acid
CID 24825493
N-(4-ethylphenyl)-4-(thiophen-2-yl)tetrahydro-2H-pyran-4-carboxamide
CID 7243560
Methyl {4-[(2-thienylcarbonyl)amino]phenyl}acetate
CID 976662
Ethyl 4-{[4-(thiophen-2-YL)butyl]amino}benzoate
CID 13079679
Ethyl 4-{[2-(thiophen-2-yl)ethyl]amino}benzoate
CID 13079686
Ethyl 4-[3-(5-octylthiophen-2-yl)propylamino]benzoate
CID 44278634
Ethyl 4-(12-thiophen-2-yldodecylamino)benzoate
CID 44278988
ethyl 4-[[(Z)-12-thiophen-2-yldodec-11-enyl]amino]benzoate
CID 44278710
ethyl 4-[[(E)-12-thiophen-2-yldodec-11-enyl]amino]benzoate
CID 44278739
Ethyl 4-[(5-octylthiophen-2-yl)methylamino]benzoate
CID 44278794
Ethyl 4-(6-thiophen-2-ylhexylamino)benzoate
CID 44278894
{4-[(Thiophen-2-ylacetyl)amino]phenyl}acetic acid
CID 4652743

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate (CID 57047552) is ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate is CCOC(=O)CCc1ccc(NCCCCCCCCC=Cc2cccs2)cc1.
What is the InChIKey of ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate?
The InChIKey is UZPVBLFBRPJFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2S/c1-2-28-25(27)19-16-22-14-17-23(18-15-22)26-20-10-8-6-4-3-5-7-9-12-24-13-11-21-29-24/h9,11-15,17-18,21,26H,2-8,10,16,19-20H2,1H3.
What are the key properties of ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate?
ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate has a molecular weight of 413.63 g/mol, XLogP of 7.10, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(10-thiophen-2-yldec-9-enylamino)phenyl]propanoate is sourced from PubChem (CID 57047552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).