(NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

C22H24FN3O2S — CID 169154907

IUPAC(NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3ccccc3F)nc12
InChIInChI=1S/C22H24FN3O2S/c1-13-11-16(14(2)25-29(28)22(3,4)5)19-17(12-13)21(27)26(6)20(24-19)15-9-7-8-10-18(15)23/h7-12H,1-6H3/b25-14-/t29-/m1/s1
InChIKeyGDJUFNGPRMJHBS-FWEPQSEOSA-N
MW413.52 g/mol
LogP4.32
Rot. Bonds3

About (NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 169154907) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is (NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID169154907
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name(NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3ccccc3F)nc12
InChIInChI=1S/C22H24FN3O2S/c1-13-11-16(14(2)25-29(28)22(3,4)5)19-17(12-13)21(27)26(6)20(24-19)15-9-7-8-10-18(15)23/h7-12H,1-6H3/b25-14-/t29-/m1/s1
InChIKeyGDJUFNGPRMJHBS-FWEPQSEOSA-N
XLogP4.32
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 169154907) is (NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3ccccc3F)nc12.
What is the InChIKey of (NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is GDJUFNGPRMJHBS-FWEPQSEOSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-13-11-16(14(2)25-29(28)22(3,4)5)19-17(12-13)21(27)26(6)20(24-19)15-9-7-8-10-18(15)23/h7-12H,1-6H3/b25-14-/t29-/m1/s1.
What are the key properties of (NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
(NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 413.52 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).