3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one

C23H21N3O3S — CID 56641686

IUPAC3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one
SMILESC[C@H](O)c1nc2ccccc2c(=O)n1N=[S@@](=O)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N3O3S/c1-17(27)22-24-21-15-9-8-14-20(21)23(28)26(22)25-30(29,19-12-6-3-7-13-19)16-18-10-4-2-5-11-18/h2-15,17,27H,16H2,1H3/t17-,30+/m0/s1
InChIKeyBHRGSUUMBKQJQV-NOVUIFNWSA-N
MW419.51 g/mol
LogP3.94
Rot. Bonds5

About 3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one

3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one (PubChem CID 56641686) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one
PubChem CID56641686
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one
SMILESC[C@H](O)c1nc2ccccc2c(=O)n1N=[S@@](=O)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N3O3S/c1-17(27)22-24-21-15-9-8-14-20(21)23(28)26(22)25-30(29,19-12-6-3-7-13-19)16-18-10-4-2-5-11-18/h2-15,17,27H,16H2,1H3/t17-,30+/m0/s1
InChIKeyBHRGSUUMBKQJQV-NOVUIFNWSA-N
XLogP3.94
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(tert-butyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]quinazolin-4-one
CID 56641808
CID 164840749
CID 164840749
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
(1S)-1-(1-benzylbenzimidazol-2-yl)ethanol
CID 764782
3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
N-[2-[(1S)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]acetamide
CID 10912745
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-N-(2-methylpropyl)benzenesulfonamide
CID 42712027
[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126154336
N-[4-[[1-[3-[(E)-(2-bromophenyl)methylideneamino]-4-oxoquinazolin-2-yl]-2-phenylethyl]sulfamoyl]phenyl]acetamide
CID 155548904
3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
CID 769323
3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
N-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-2-phenylacetamide
CID 70838498

Frequently Asked Questions

What is the IUPAC name of 3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one?
The IUPAC name of 3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one (CID 56641686) is 3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one.
What is the SMILES notation for 3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one?
The canonical SMILES for 3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one is C[C@H](O)c1nc2ccccc2c(=O)n1N=[S@@](=O)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one?
The InChIKey is BHRGSUUMBKQJQV-NOVUIFNWSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-17(27)22-24-21-15-9-8-14-20(21)23(28)26(22)25-30(29,19-12-6-3-7-13-19)16-18-10-4-2-5-11-18/h2-15,17,27H,16H2,1H3/t17-,30+/m0/s1.
What are the key properties of 3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one?
3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one has a molecular weight of 419.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzyl-oxo-phenyl-λ6-sulfanylidene)amino]-2-[(1S)-1-hydroxyethyl]quinazolin-4-one is sourced from PubChem (CID 56641686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).