tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium

C20H27N3O3S — CID 175998974

IUPACtert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(C3CCOC3)nc12
InChIInChI=1S/C20H27N3O3S/c1-12-9-15(13(2)22-27(25)20(3,4)5)17-16(10-12)19(24)23(6)18(21-17)14-7-8-26-11-14/h9-10,14H,7-8,11H2,1-6H3
InChIKeyWNPFPXNZOWKOQY-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium (PubChem CID 175998974) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
PubChem CID175998974
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Nametert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(C3CCOC3)nc12
InChIInChI=1S/C20H27N3O3S/c1-12-9-15(13(2)22-27(25)20(3,4)5)17-16(10-12)19(24)23(6)18(21-17)14-7-8-26-11-14/h9-10,14H,7-8,11H2,1-6H3
InChIKeyWNPFPXNZOWKOQY-UHFFFAOYSA-N
XLogP3.02
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium (CID 175998974) is tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(C3CCOC3)nc12.
What is the InChIKey of tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is WNPFPXNZOWKOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-12-9-15(13(2)22-27(25)20(3,4)5)17-16(10-12)19(24)23(6)18(21-17)14-7-8-26-11-14/h9-10,14H,7-8,11H2,1-6H3.
What are the key properties of tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 389.52 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 175998974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).