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

C24H26N4O2S — CID 174056409

IUPACtert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3cc4ccccc4[nH]3)nc12
InChIInChI=1S/C24H26N4O2S/c1-14-11-17(15(2)27-31(30)24(3,4)5)21-18(12-14)23(29)28(6)22(26-21)20-13-16-9-7-8-10-19(16)25-20/h7-13,25H,1-6H3
InChIKeyRUKXHDQROLADCQ-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.66
Rot. Bonds3

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

tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (PubChem CID 174056409) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
PubChem CID174056409
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Nametert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3cc4ccccc4[nH]3)nc12
InChIInChI=1S/C24H26N4O2S/c1-14-11-17(15(2)27-31(30)24(3,4)5)21-18(12-14)23(29)28(6)22(26-21)20-13-16-9-7-8-10-19(16)25-20/h7-13,25H,1-6H3
InChIKeyRUKXHDQROLADCQ-UHFFFAOYSA-N
XLogP4.66
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NZ,R)-N-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 169154676
[1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium
CID 174056300
tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056402
tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 175998959
8-acetyl-2,3,6-trimethylquinazolin-4-one
CID 169155169
tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium
CID 175998933
2-(1H-indol-2-yl)-1-methylimidazo[4,5-c]pyridine
CID 135580108
8-bromo-3,6-dimethyl-2-(1H-pyrazol-5-yl)quinazolin-4-one
CID 169212501
8-ethenyl-3,6-dimethyl-2-phenylquinazolin-4-one
CID 175964942
2-(5-methyl-3-pyridinyl)-1H-indole
CID 147492760
8-acetyl-3,6-dimethyl-2-(1-methylcyclopentyl)quinazolin-4-one
CID 169154754
2-(2,6-ditert-butyl-4-pyridinyl)-1H-indole
CID 151304935

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (CID 174056409) is tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3cc4ccccc4[nH]3)nc12.
What is the InChIKey of tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is RUKXHDQROLADCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-14-11-17(15(2)27-31(30)24(3,4)5)21-18(12-14)23(29)28(6)22(26-21)20-13-16-9-7-8-10-19(16)25-20/h7-13,25H,1-6H3.
What are the key properties of tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 434.57 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 174056409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).