3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one

C23H29N3O3S — CID 56641808

IUPAC3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one
SMILESCC(C)(C)[C@H](O)c1nc2ccccc2c(=O)n1N=[S@@](=O)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H29N3O3S/c1-22(2,3)19(27)20-24-18-15-11-10-14-17(18)21(28)26(20)25-30(29,23(4,5)6)16-12-8-7-9-13-16/h7-15,19,27H,1-6H3/t19-,30-/m1/s1
InChIKeyPZKBCIZUKQBYAF-HZAQMHFWSA-N
MW427.57 g/mol
LogP4.56
Rot. Bonds3

About 3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one

3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one (PubChem CID 56641808) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one
PubChem CID56641808
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one
SMILESCC(C)(C)[C@H](O)c1nc2ccccc2c(=O)n1N=[S@@](=O)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H29N3O3S/c1-22(2,3)19(27)20-24-18-15-11-10-14-17(18)21(28)26(20)25-30(29,23(4,5)6)16-12-8-7-9-13-16/h7-15,19,27H,1-6H3/t19-,30-/m1/s1
InChIKeyPZKBCIZUKQBYAF-HZAQMHFWSA-N
XLogP4.56
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one with MolForge

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Related Compounds

3-(dimethylamino)-2-(1-hydroxy-2,2-dimethylpropyl)quinazolin-4-one
CID 101016156
3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one
CID 56641686
2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]quinazolin-4-one
CID 101064428
3-[[(2S)-2-chlorobut-3-enyl]amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one
CID 11232961
CID 164840749
CID 164840749
N-[2-[(1S)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]acetamide
CID 10912745
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
2-(1-chloroethyl)-3-(2,3,3-trimethylbutyl)quinazolin-4-one
CID 83145007
2-methyl-3-[(Z)-[(2Z)-2-(2-methyl-4-oxoquinazolin-3-yl)imino-1,2-diphenylethylidene]amino]quinazolin-4-one
CID 6009700
(2S)-2-fluoro-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-phenylpropanamide
CID 16723151
2-[(2S)-3,3-dimethylbutan-2-yl]-3-[(2R,3S)-2-(2-methylpropanoyl)-3-phenylaziridin-1-yl]quinazolin-4-one
CID 10621889
methyl (2R)-2-[[2-[(1S)-1-hydroxyethyl]-4-oxoquinazolin-3-yl]amino]-2-phenylpropanoate
CID 23255846

Frequently Asked Questions

What is the IUPAC name of 3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one?
The IUPAC name of 3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one (CID 56641808) is 3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one.
What is the SMILES notation for 3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one?
The canonical SMILES for 3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one is CC(C)(C)[C@H](O)c1nc2ccccc2c(=O)n1N=[S@@](=O)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one?
The InChIKey is PZKBCIZUKQBYAF-HZAQMHFWSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-22(2,3)19(27)20-24-18-15-11-10-14-17(18)21(28)26(20)25-30(29,23(4,5)6)16-12-8-7-9-13-16/h7-15,19,27H,1-6H3/t19-,30-/m1/s1.
What are the key properties of 3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one?
3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one has a molecular weight of 427.57 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one is sourced from PubChem (CID 56641808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).