(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one

C31H28N2O2S — CID 126174635

IUPAC(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OC3CSC3)cc2)cc1
InChIInChI=1S/C31H28N2O2S/c1-22-11-15-25(16-12-22)33-30(24-13-17-26(18-14-24)35-27-20-36-21-27)32(19-23-7-3-2-4-8-23)29-10-6-5-9-28(29)31(33)34/h2-18,27,30H,19-21H2,1H3/t30-/m0/s1
InChIKeyQSYNSBXTOFRSQQ-PMERELPUSA-N
MW492.64 g/mol
LogP6.86
Rot. Bonds6

About (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one

(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one (PubChem CID 126174635) has the molecular formula C31H28N2O2S and a molecular weight of 492.64 g/mol. Its IUPAC name is (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
PubChem CID126174635
Molecular FormulaC31H28N2O2S
Molecular Weight492.64 g/mol
Exact Mass492.19
IUPAC Name(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OC3CSC3)cc2)cc1
InChIInChI=1S/C31H28N2O2S/c1-22-11-15-25(16-12-22)33-30(24-13-17-26(18-14-24)35-27-20-36-21-27)32(19-23-7-3-2-4-8-23)29-10-6-5-9-28(29)31(33)34/h2-18,27,30H,19-21H2,1H3/t30-/m0/s1
InChIKeyQSYNSBXTOFRSQQ-PMERELPUSA-N
XLogP6.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one with MolForge

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Related Compounds

(2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
CID 126345823
[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate
CID 126187977
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one
CID 126172204
(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one
CID 126185855
methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate
CID 126176054
methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate
CID 126174117
(2R)-1-benzyl-2-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126183550
(2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126182026
N-benzyl-2-[4-[(2R)-1-benzyl-4-oxo-3-phenyl-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126358405
(2R)-1-benzyl-2-(3,4-dichlorophenyl)-3-phenyl-2H-quinazolin-4-one
CID 126346502
(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one
CID 126175982
methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate
CID 11156031

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one?
The IUPAC name of (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one (CID 126174635) is (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one.
What is the SMILES notation for (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one?
The canonical SMILES for (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one is Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OC3CSC3)cc2)cc1.
What is the InChIKey of (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one?
The InChIKey is QSYNSBXTOFRSQQ-PMERELPUSA-N. The full InChI is InChI=1S/C31H28N2O2S/c1-22-11-15-25(16-12-22)33-30(24-13-17-26(18-14-24)35-27-20-36-21-27)32(19-23-7-3-2-4-8-23)29-10-6-5-9-28(29)31(33)34/h2-18,27,30H,19-21H2,1H3/t30-/m0/s1.
What are the key properties of (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one?
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one has a molecular weight of 492.64 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one is sourced from PubChem (CID 126174635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).