5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C23H25N3OS — CID 166798644

IUPAC5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCSNC1CCc2nc[nH]c(=O)c2C1Cc1cccc(-c2cccc(C)c2)c1
InChIInChI=1S/C23H25N3OS/c1-15-5-3-7-17(11-15)18-8-4-6-16(12-18)13-19-20(26-28-2)9-10-21-22(19)23(27)25-14-24-21/h3-8,11-12,14,19-20,26H,9-10,13H2,1-2H3,(H,24,25,27)
InChIKeyOHZXIBMTMPGNSH-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.25
Rot. Bonds5

About 5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 166798644) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID166798644
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCSNC1CCc2nc[nH]c(=O)c2C1Cc1cccc(-c2cccc(C)c2)c1
InChIInChI=1S/C23H25N3OS/c1-15-5-3-7-17(11-15)18-8-4-6-16(12-18)13-19-20(26-28-2)9-10-21-22(19)23(27)25-14-24-21/h3-8,11-12,14,19-20,26H,9-10,13H2,1-2H3,(H,24,25,27)
InChIKeyOHZXIBMTMPGNSH-UHFFFAOYSA-N
XLogP4.25
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 166798656
6-(cyclopropylsulfanylamino)-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 166798707
N-[(5R,6S)-2,3-dimethyl-4-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 166790053
3-methyl-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one
CID 166798444
1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one
CID 166798450
3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one
CID 166798591
1-fluoro-N-[(5R,6S)-4-oxo-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]cyclopropane-1-sulfonamide
CID 162346096
N-[(7S,8S)-8-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-7-yl]methanesulfonamide
CID 150648249
N-[5-[[3-(2-fluoro-3-methylphenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 167342971
N-[8-[[3-(2,3-difluoro-5-methylphenyl)phenyl]methyl]-2-ethyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 167343018
6-(3-methylphenyl)-3H-pteridin-4-one
CID 155956896
N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide
CID 162346106

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 166798644) is 5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CSNC1CCc2nc[nH]c(=O)c2C1Cc1cccc(-c2cccc(C)c2)c1.
What is the InChIKey of 5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is OHZXIBMTMPGNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-15-5-3-7-17(11-15)18-8-4-6-16(12-18)13-19-20(26-28-2)9-10-21-22(19)23(27)25-14-24-21/h3-8,11-12,14,19-20,26H,9-10,13H2,1-2H3,(H,24,25,27).
What are the key properties of 5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 391.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 166798644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).