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

C24H25N3O3S — CID 174056300

IUPAC[1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3coc4ccccc34)nc12
InChIInChI=1S/C24H25N3O3S/c1-14-11-17(15(2)26-31(29)24(3,4)5)21-18(12-14)23(28)27(6)22(25-21)19-13-30-20-10-8-7-9-16(19)20/h7-13H,1-6H3
InChIKeyUZHHYOWBFUQZHU-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.93
Rot. Bonds3

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

[1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium (PubChem CID 174056300) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is [1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium
PubChem CID174056300
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name[1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3coc4ccccc34)nc12
InChIInChI=1S/C24H25N3O3S/c1-14-11-17(15(2)26-31(29)24(3,4)5)21-18(12-14)23(28)27(6)22(25-21)19-13-30-20-10-8-7-9-16(19)20/h7-13H,1-6H3
InChIKeyUZHHYOWBFUQZHU-UHFFFAOYSA-N
XLogP4.93
TPSA83.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.93
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'}

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

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Related Compounds

3-[[3-(Aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one
CID 22484690
3-(3-Aminopropyl)-2-(1-benzofuran-5-yl)quinazolin-4-one
CID 22484770
3-(3-Aminopropyl)-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one
CID 22484809
2-[4-(1-benzofuran-5-yl)phenyl]-3-{[(3R)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-4(3H)-quinazolinone
CID 57415278
3-[[3-(Aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-ylmethyl)quinazolin-4-one
CID 69595050
3-[[3-(Aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one
CID 70108740
3-[[3-(Aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one
CID 70127412
2-[4-(1-Benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one
CID 76528785
6-(1-benzofuran-5-yl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175079
(NZ,R)-N-[1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 169154466
(R)-N-[(1R)-1-[2-(1-benzofuran-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154530
(NZ,R)-N-[1-[2-(2-methoxyphenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 169154701

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium?
The IUPAC name of [1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium (CID 174056300) is [1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3coc4ccccc34)nc12.
What is the InChIKey of [1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium?
The InChIKey is UZHHYOWBFUQZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-14-11-17(15(2)26-31(29)24(3,4)5)21-18(12-14)23(28)27(6)22(25-21)19-13-30-20-10-8-7-9-16(19)20/h7-13H,1-6H3.
What are the key properties of [1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium?
[1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium has a molecular weight of 435.55 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174056300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).