N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

C31H34N4O3S — CID 3957106

IUPACN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCC(C)(C)c1cc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H34N4O3S/c1-30(2,3)23-16-20(17-24(27(23)37)31(4,5)6)18-32-34-26(36)19-39-29-33-25-15-11-10-14-22(25)28(38)35(29)21-12-8-7-9-13-21/h7-18,37H,19H2,1-6H3,(H,34,36)
InChIKeyJNQXCWRAKMODLK-UHFFFAOYSA-N
MW542.71 g/mol
LogP5.93
Rot. Bonds6

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (PubChem CID 3957106) has the molecular formula C31H34N4O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
PubChem CID3957106
Molecular FormulaC31H34N4O3S
Molecular Weight542.71 g/mol
Exact Mass542.24
IUPAC NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCC(C)(C)c1cc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H34N4O3S/c1-30(2,3)23-16-20(17-24(27(23)37)31(4,5)6)18-32-34-26(36)19-39-29-33-25-15-11-10-14-22(25)28(38)35(29)21-12-8-7-9-13-21/h7-18,37H,19H2,1-6H3,(H,34,36)
InChIKeyJNQXCWRAKMODLK-UHFFFAOYSA-N
XLogP5.93
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133298
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 135641705
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136689616
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135648225
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6886795
N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878774
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6079222
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 39855329
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 39818274
[2-methoxy-4-[(E)-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
CID 6886268

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (CID 3957106) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is CC(C)(C)c1cc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is JNQXCWRAKMODLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3S/c1-30(2,3)23-16-20(17-24(27(23)37)31(4,5)6)18-32-34-26(36)19-39-29-33-25-15-11-10-14-22(25)28(38)35(29)21-12-8-7-9-13-21/h7-18,37H,19H2,1-6H3,(H,34,36).
What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 542.71 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3957106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).