tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

C21H29N3O3S — CID 174056336

IUPACtert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c([C@@]3(C)CCCO3)nc12
InChIInChI=1S/C21H29N3O3S/c1-13-11-15(14(2)23-28(26)20(3,4)5)17-16(12-13)18(25)24(7)19(22-17)21(6)9-8-10-27-21/h11-12H,8-10H2,1-7H3/t21-,28?/m1/s1
InChIKeyLYXNUMDKXAORLE-IHKRANBOSA-N
MW403.55 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (PubChem CID 174056336) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
PubChem CID174056336
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nametert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c([C@@]3(C)CCCO3)nc12
InChIInChI=1S/C21H29N3O3S/c1-13-11-15(14(2)23-28(26)20(3,4)5)17-16(12-13)18(25)24(7)19(22-17)21(6)9-8-10-27-21/h11-12H,8-10H2,1-7H3/t21-,28?/m1/s1
InChIKeyLYXNUMDKXAORLE-IHKRANBOSA-N
XLogP3.54
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.54
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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Related Compounds

tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 175998974
tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056402
[1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium
CID 174056300
tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056409
8-acetyl-3,6-dimethyl-2-(1-methylcyclopentyl)quinazolin-4-one
CID 169154754
tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056261
8-acetyl-3,6-dimethyl-2-(3-methyloxolan-3-yl)quinazolin-4-one
CID 169154544
tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 175998959
8-acetyl-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylquinazolin-4-one
CID 176864465
tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium
CID 175998933
8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one
CID 169155207
(NZ,R)-N-[1-(2-ethyl-3,6-dimethyl-4-oxoquinazolin-8-yl)ethylidene]-2-methylpropane-2-sulfinamide
CID 169154611

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (CID 174056336) is tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c([C@@]3(C)CCCO3)nc12.
What is the InChIKey of tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is LYXNUMDKXAORLE-IHKRANBOSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-13-11-15(14(2)23-28(26)20(3,4)5)17-16(12-13)18(25)24(7)19(22-17)21(6)9-8-10-27-21/h11-12H,8-10H2,1-7H3/t21-,28?/m1/s1.
What are the key properties of tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 403.55 g/mol, XLogP of 3.54, 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-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 174056336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).