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

C30H26N2O2S — CID 126345823

IUPAC(2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
SMILESO=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccc(OC3CSC3)cc2)N1c1ccccc1
InChIInChI=1S/C30H26N2O2S/c33-30-27-13-7-8-14-28(27)31(19-22-9-3-1-4-10-22)29(32(30)24-11-5-2-6-12-24)23-15-17-25(18-16-23)34-26-20-35-21-26/h1-18,26,29H,19-21H2/t29-/m0/s1
InChIKeyKPGAXRUGNDQGBA-LJAQVGFWSA-N
MW478.62 g/mol
LogP6.55
Rot. Bonds6

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

(2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one (PubChem CID 126345823) has the molecular formula C30H26N2O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is (2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
PubChem CID126345823
Molecular FormulaC30H26N2O2S
Molecular Weight478.62 g/mol
Exact Mass478.17
IUPAC Name(2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
SMILESO=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccc(OC3CSC3)cc2)N1c1ccccc1
InChIInChI=1S/C30H26N2O2S/c33-30-27-13-7-8-14-28(27)31(19-22-9-3-1-4-10-22)29(32(30)24-11-5-2-6-12-24)23-15-17-25(18-16-23)34-26-20-35-21-26/h1-18,26,29H,19-21H2/t29-/m0/s1
InChIKeyKPGAXRUGNDQGBA-LJAQVGFWSA-N
XLogP6.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
CID 126174635
[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate
CID 126187977
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
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one
CID 126172204
methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate
CID 126176054
(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one
CID 126185855
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
2-[(2R)-1-benzyl-4-oxo-3-phenyl-2H-quinazolin-2-yl]benzoic acid
CID 126348937
(2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126182026
1,3-diphenyl-2-(4-phenylphenyl)-2H-quinazolin-4-one
CID 11719397

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one?
The IUPAC name of (2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one (CID 126345823) is (2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one.
What is the SMILES notation for (2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one?
The canonical SMILES for (2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one is O=C1c2ccccc2N(Cc2ccccc2)[C@H](c2ccc(OC3CSC3)cc2)N1c1ccccc1.
What is the InChIKey of (2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one?
The InChIKey is KPGAXRUGNDQGBA-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H26N2O2S/c33-30-27-13-7-8-14-28(27)31(19-22-9-3-1-4-10-22)29(32(30)24-11-5-2-6-12-24)23-15-17-25(18-16-23)34-26-20-35-21-26/h1-18,26,29H,19-21H2/t29-/m0/s1.
What are the key properties of (2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one?
(2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one has a molecular weight of 478.62 g/mol, XLogP of 6.55, 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-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one is sourced from PubChem (CID 126345823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).