[2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate

C22H28N2O4S — CID 9126737

IUPAC[2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
SMILESCCCCCNC(=O)COC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1
InChIInChI=1S/C22H28N2O4S/c1-2-3-7-10-23-20(25)16-28-22(26)19-15-18(17-8-5-4-6-9-17)21(29-19)24-11-13-27-14-12-24/h4-6,8-9,15H,2-3,7,10-14,16H2,1H3,(H,23,25)
InChIKeyZDZRTNPWACRPEU-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.71
Rot. Bonds9

About [2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate

[2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate (PubChem CID 9126737) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
PubChem CID9126737
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
SMILESCCCCCNC(=O)COC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1
InChIInChI=1S/C22H28N2O4S/c1-2-3-7-10-23-20(25)16-28-22(26)19-15-18(17-8-5-4-6-9-17)21(29-19)24-11-13-27-14-12-24/h4-6,8-9,15H,2-3,7,10-14,16H2,1H3,(H,23,25)
InChIKeyZDZRTNPWACRPEU-UHFFFAOYSA-N
XLogP3.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate (CID 9126737) is [2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate is CCCCCNC(=O)COC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The InChIKey is ZDZRTNPWACRPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-2-3-7-10-23-20(25)16-28-22(26)19-15-18(17-8-5-4-6-9-17)21(29-19)24-11-13-27-14-12-24/h4-6,8-9,15H,2-3,7,10-14,16H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
[2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate is sourced from PubChem (CID 9126737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).