2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one

C27H26ClN3O2S — CID 4299251

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one
SMILESO=c1c2cc(N3CCOCC3)ccc2nc(SCc2ccccc2Cl)n1CCc1ccccc1
InChIInChI=1S/C27H26ClN3O2S/c28-24-9-5-4-8-21(24)19-34-27-29-25-11-10-22(30-14-16-33-17-15-30)18-23(25)26(32)31(27)13-12-20-6-2-1-3-7-20/h1-11,18H,12-17,19H2
InChIKeyICZDMVVIZVUOOD-UHFFFAOYSA-N
MW492.04 g/mol
LogP5.42
Rot. Bonds7

About 2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one

2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one (PubChem CID 4299251) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one
PubChem CID4299251
Molecular FormulaC27H26ClN3O2S
Molecular Weight492.04 g/mol
Exact Mass491.14
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one
SMILESO=c1c2cc(N3CCOCC3)ccc2nc(SCc2ccccc2Cl)n1CCc1ccccc1
InChIInChI=1S/C27H26ClN3O2S/c28-24-9-5-4-8-21(24)19-34-27-29-25-11-10-22(30-14-16-33-17-15-30)18-23(25)26(32)31(27)13-12-20-6-2-1-3-7-20/h1-11,18H,12-17,19H2
InChIKeyICZDMVVIZVUOOD-UHFFFAOYSA-N
XLogP5.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one (CID 4299251) is 2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one is O=c1c2cc(N3CCOCC3)ccc2nc(SCc2ccccc2Cl)n1CCc1ccccc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one?
The InChIKey is ICZDMVVIZVUOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c28-24-9-5-4-8-21(24)19-34-27-29-25-11-10-22(30-14-16-33-17-15-30)18-23(25)26(32)31(27)13-12-20-6-2-1-3-7-20/h1-11,18H,12-17,19H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one has a molecular weight of 492.04 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one is sourced from PubChem (CID 4299251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).