16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide

C26H41N3OS — CID 11683712

IUPAC16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide
SMILESCCSc1nc(CCCCCCCCCCCCCCCC(N)=O)c2ccccc2n1
InChIInChI=1S/C26H41N3OS/c1-2-31-26-28-23(22-18-16-17-20-24(22)29-26)19-14-12-10-8-6-4-3-5-7-9-11-13-15-21-25(27)30/h16-18,20H,2-15,19,21H2,1H3,(H2,27,30)
InChIKeyXLQHNBUQRKSUSM-UHFFFAOYSA-N
MW443.70 g/mol
LogP7.23
Rot. Bonds18

About 16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide

16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide (PubChem CID 11683712) has the molecular formula C26H41N3OS and a molecular weight of 443.70 g/mol. Its IUPAC name is 16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide.

Molecular Properties

Compound Name16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide
PubChem CID11683712
Molecular FormulaC26H41N3OS
Molecular Weight443.70 g/mol
Exact Mass443.30
IUPAC Name16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide
SMILESCCSc1nc(CCCCCCCCCCCCCCCC(N)=O)c2ccccc2n1
InChIInChI=1S/C26H41N3OS/c1-2-31-26-28-23(22-18-16-17-20-24(22)29-26)19-14-12-10-8-6-4-3-5-7-9-11-13-15-21-25(27)30/h16-18,20H,2-15,19,21H2,1H3,(H2,27,30)
InChIKeyXLQHNBUQRKSUSM-UHFFFAOYSA-N
XLogP7.23
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.70
LogP ≤ 57.23
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 16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide?
The IUPAC name of 16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide (CID 11683712) is 16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide.
What is the SMILES notation for 16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide?
The canonical SMILES for 16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide is CCSc1nc(CCCCCCCCCCCCCCCC(N)=O)c2ccccc2n1.
What is the InChIKey of 16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide?
The InChIKey is XLQHNBUQRKSUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3OS/c1-2-31-26-28-23(22-18-16-17-20-24(22)29-26)19-14-12-10-8-6-4-3-5-7-9-11-13-15-21-25(27)30/h16-18,20H,2-15,19,21H2,1H3,(H2,27,30).
What are the key properties of 16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide?
16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide has a molecular weight of 443.70 g/mol, XLogP of 7.23, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-ethylsulfanylquinazolin-4-yl)hexadecanamide is sourced from PubChem (CID 11683712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).