6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline

C13H15ClN2O2S — CID 174369974

IUPAC6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline
SMILESCOc1cc2ncnc(Cl)c2cc1S(=O)C(C)(C)C
InChIInChI=1S/C13H15ClN2O2S/c1-13(2,3)19(17)11-5-8-9(6-10(11)18-4)15-7-16-12(8)14/h5-7H,1-4H3
InChIKeyDSCZVGJDJHUODL-UHFFFAOYSA-N
MW298.80 g/mol
LogP3.20
Rot. Bonds2

About 6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline

6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline (PubChem CID 174369974) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline.

Molecular Properties

Compound Name6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline
PubChem CID174369974
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline
SMILESCOc1cc2ncnc(Cl)c2cc1S(=O)C(C)(C)C
InChIInChI=1S/C13H15ClN2O2S/c1-13(2,3)19(17)11-5-8-9(6-10(11)18-4)15-7-16-12(8)14/h5-7H,1-4H3
InChIKeyDSCZVGJDJHUODL-UHFFFAOYSA-N
XLogP3.20
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline?
The IUPAC name of 6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline (CID 174369974) is 6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline.
What is the SMILES notation for 6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline?
The canonical SMILES for 6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline is COc1cc2ncnc(Cl)c2cc1S(=O)C(C)(C)C.
What is the InChIKey of 6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline?
The InChIKey is DSCZVGJDJHUODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-13(2,3)19(17)11-5-8-9(6-10(11)18-4)15-7-16-12(8)14/h5-7H,1-4H3.
What are the key properties of 6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline?
6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline has a molecular weight of 298.80 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfinyl-4-chloro-7-methoxyquinazoline is sourced from PubChem (CID 174369974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).