2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone

C21H22N2O2S — CID 1442469

IUPAC2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc(C(C)(C)C)nc3ccccc23)cc1
InChIInChI=1S/C21H22N2O2S/c1-21(2,3)20-22-17-8-6-5-7-16(17)19(23-20)26-13-18(24)14-9-11-15(25-4)12-10-14/h5-12H,13H2,1-4H3
InChIKeyLDJFVKBTDABUHN-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.91
Rot. Bonds5

About 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone

2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone (PubChem CID 1442469) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone
PubChem CID1442469
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc(C(C)(C)C)nc3ccccc23)cc1
InChIInChI=1S/C21H22N2O2S/c1-21(2,3)20-22-17-8-6-5-7-16(17)19(23-20)26-13-18(24)14-9-11-15(25-4)12-10-14/h5-12H,13H2,1-4H3
InChIKeyLDJFVKBTDABUHN-UHFFFAOYSA-N
XLogP4.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone (CID 1442469) is 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nc(C(C)(C)C)nc3ccccc23)cc1.
What is the InChIKey of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone?
The InChIKey is LDJFVKBTDABUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-21(2,3)20-22-17-8-6-5-7-16(17)19(23-20)26-13-18(24)14-9-11-15(25-4)12-10-14/h5-12H,13H2,1-4H3.
What are the key properties of 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone?
2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone has a molecular weight of 366.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylquinazolin-4-yl)sulfanyl-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 1442469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).