ethyl 5-(hexadecylamino)thiophene-2-carboxylate

C23H41NO2S — CID 20503573

IUPACethyl 5-(hexadecylamino)thiophene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)s1
InChIInChI=1S/C23H41NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-22-19-18-21(27-22)23(25)26-4-2/h18-19,24H,3-17,20H2,1-2H3
InChIKeyPDASVGPKXQHEJH-UHFFFAOYSA-N
MW395.65 g/mol
LogP7.82
Rot. Bonds18

About ethyl 5-(hexadecylamino)thiophene-2-carboxylate

ethyl 5-(hexadecylamino)thiophene-2-carboxylate (PubChem CID 20503573) has the molecular formula C23H41NO2S and a molecular weight of 395.65 g/mol. Its IUPAC name is ethyl 5-(hexadecylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(hexadecylamino)thiophene-2-carboxylate
PubChem CID20503573
Molecular FormulaC23H41NO2S
Molecular Weight395.65 g/mol
Exact Mass395.29
IUPAC Nameethyl 5-(hexadecylamino)thiophene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)s1
InChIInChI=1S/C23H41NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-22-19-18-21(27-22)23(25)26-4-2/h18-19,24H,3-17,20H2,1-2H3
InChIKeyPDASVGPKXQHEJH-UHFFFAOYSA-N
XLogP7.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.65
LogP ≤ 57.82
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(hexadecylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(hexadecylamino)thiophene-2-carboxylate (CID 20503573) is ethyl 5-(hexadecylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(hexadecylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(hexadecylamino)thiophene-2-carboxylate is CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)s1.
What is the InChIKey of ethyl 5-(hexadecylamino)thiophene-2-carboxylate?
The InChIKey is PDASVGPKXQHEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-22-19-18-21(27-22)23(25)26-4-2/h18-19,24H,3-17,20H2,1-2H3.
What are the key properties of ethyl 5-(hexadecylamino)thiophene-2-carboxylate?
ethyl 5-(hexadecylamino)thiophene-2-carboxylate has a molecular weight of 395.65 g/mol, XLogP of 7.82, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(hexadecylamino)thiophene-2-carboxylate is sourced from PubChem (CID 20503573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).