(4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate

C26H45NO4S — CID 70600182

IUPAC(4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCNc1csc(C(=O)OCCCC(=O)OC)c1
InChIInChI=1S/C26H45NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-21-24(32-22-23)26(29)31-20-17-18-25(28)30-2/h21-22,27H,3-20H2,1-2H3
InChIKeySOQAZXCLVYYLDK-UHFFFAOYSA-N
MW467.72 g/mol
LogP7.75
Rot. Bonds21

About (4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate

(4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate (PubChem CID 70600182) has the molecular formula C26H45NO4S and a molecular weight of 467.72 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate
PubChem CID70600182
Molecular FormulaC26H45NO4S
Molecular Weight467.72 g/mol
Exact Mass467.31
IUPAC Name(4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCNc1csc(C(=O)OCCCC(=O)OC)c1
InChIInChI=1S/C26H45NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-21-24(32-22-23)26(29)31-20-17-18-25(28)30-2/h21-22,27H,3-20H2,1-2H3
InChIKeySOQAZXCLVYYLDK-UHFFFAOYSA-N
XLogP7.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 57.75
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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Related Compounds

diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate
CID 20503628
butyl 4-hydroxythiophene-2-carboxylate
CID 172999954
methyl 4-(4-hexylanilino)butanoate
CID 142177665
methyl 4-(decylamino)butanoate;hydrochloride
CID 71755516
1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
heptyl thiophene-2-carboxylate
CID 574115

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate?
The IUPAC name of (4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate (CID 70600182) is (4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate.
What is the SMILES notation for (4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate?
The canonical SMILES for (4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate is CCCCCCCCCCCCCCCCNc1csc(C(=O)OCCCC(=O)OC)c1.
What is the InChIKey of (4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate?
The InChIKey is SOQAZXCLVYYLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23-21-24(32-22-23)26(29)31-20-17-18-25(28)30-2/h21-22,27H,3-20H2,1-2H3.
What are the key properties of (4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate?
(4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate has a molecular weight of 467.72 g/mol, XLogP of 7.75, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate is sourced from PubChem (CID 70600182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).