2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

C26H25N3O2S — CID 3221516

IUPAC2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1
InChIInChI=1S/C26H25N3O2S/c1-17-13-18(2)25(19(3)14-17)29-24(30)16-32-26-21-11-7-8-12-22(21)27-23(28-26)15-31-20-9-5-4-6-10-20/h4-14H,15-16H2,1-3H3,(H,29,30)
InChIKeyKWTURHPAJUOICG-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.86
Rot. Bonds7

About 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 3221516) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID3221516
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1
InChIInChI=1S/C26H25N3O2S/c1-17-13-18(2)25(19(3)14-17)29-24(30)16-32-26-21-11-7-8-12-22(21)27-23(28-26)15-31-20-9-5-4-6-10-20/h4-14H,15-16H2,1-3H3,(H,29,30)
InChIKeyKWTURHPAJUOICG-UHFFFAOYSA-N
XLogP5.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (CID 3221516) is 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nc(COc3ccccc3)nc3ccccc23)c(C)c1.
What is the InChIKey of 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is KWTURHPAJUOICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-17-13-18(2)25(19(3)14-17)29-24(30)16-32-26-21-11-7-8-12-22(21)27-23(28-26)15-31-20-9-5-4-6-10-20/h4-14H,15-16H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 443.57 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 3221516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).