tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

C21H28FN3O3S — CID 175998928

IUPACtert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(F)cc2c(=O)n(C)c(C3(C)CCOCC3)nc12
InChIInChI=1S/C21H28FN3O3S/c1-13(24-29(27)20(2,3)4)15-11-14(22)12-16-17(15)23-19(25(6)18(16)26)21(5)7-9-28-10-8-21/h11-12H,7-10H2,1-6H3
InChIKeyLLROHVUPBFDQET-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (PubChem CID 175998928) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
PubChem CID175998928
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Nametert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(F)cc2c(=O)n(C)c(C3(C)CCOCC3)nc12
InChIInChI=1S/C21H28FN3O3S/c1-13(24-29(27)20(2,3)4)15-11-14(22)12-16-17(15)23-19(25(6)18(16)26)21(5)7-9-28-10-8-21/h11-12H,7-10H2,1-6H3
InChIKeyLLROHVUPBFDQET-UHFFFAOYSA-N
XLogP3.41
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.41
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-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (CID 175998928) is tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(F)cc2c(=O)n(C)c(C3(C)CCOCC3)nc12.
What is the InChIKey of tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is LLROHVUPBFDQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-13(24-29(27)20(2,3)4)15-11-14(22)12-16-17(15)23-19(25(6)18(16)26)21(5)7-9-28-10-8-21/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 421.54 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[6-fluoro-3-methyl-2-(4-methyloxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 175998928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).