3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one

C27H26N2O2S — CID 2402566

IUPAC3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one
SMILESCCCc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H26N2O2S/c1-3-9-20-14-16-22(17-15-20)25(30)19(2)32-27-28-24-13-8-7-12-23(24)26(31)29(27)18-21-10-5-4-6-11-21/h4-8,10-17,19H,3,9,18H2,1-2H3/t19-/m0/s1
InChIKeyQZZSRXLHZYENMZ-IBGZPJMESA-N
MW442.58 g/mol
LogP5.76
Rot. Bonds8

About 3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one

3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one (PubChem CID 2402566) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one
PubChem CID2402566
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one
SMILESCCCc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H26N2O2S/c1-3-9-20-14-16-22(17-15-20)25(30)19(2)32-27-28-24-13-8-7-12-23(24)26(31)29(27)18-21-10-5-4-6-11-21/h4-8,10-17,19H,3,9,18H2,1-2H3/t19-/m0/s1
InChIKeyQZZSRXLHZYENMZ-IBGZPJMESA-N
XLogP5.76
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 112780266
ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 1414598
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
(2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 2550961
3-(2-methylpropyl)-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 3635647
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7979144
2-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7979141
(2R)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2618889
2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 4275809
2-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-3-propylquinazolin-4-one
CID 9329967

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one (CID 2402566) is 3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one is CCCc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is QZZSRXLHZYENMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-3-9-20-14-16-22(17-15-20)25(30)19(2)32-27-28-24-13-8-7-12-23(24)26(31)29(27)18-21-10-5-4-6-11-21/h4-8,10-17,19H,3,9,18H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one?
3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 442.58 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2402566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).