3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one

C19H20N2O3S — CID 46886544

IUPAC3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one
SMILESCc1ccc2nc(SCCC(O)O)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C19H20N2O3S/c1-13-7-8-16-15(11-13)18(24)21(12-14-5-3-2-4-6-14)19(20-16)25-10-9-17(22)23/h2-8,11,17,22-23H,9-10,12H2,1H3
InChIKeyIOCLXLBMQHJBJH-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.55
Rot. Bonds6

About 3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one

3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one (PubChem CID 46886544) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one
PubChem CID46886544
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one
SMILESCc1ccc2nc(SCCC(O)O)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C19H20N2O3S/c1-13-7-8-16-15(11-13)18(24)21(12-14-5-3-2-4-6-14)19(20-16)25-10-9-17(22)23/h2-8,11,17,22-23H,9-10,12H2,1H3
InChIKeyIOCLXLBMQHJBJH-UHFFFAOYSA-N
XLogP2.55
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134151852
3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7855351
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 2980769
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 2609124

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one?
The IUPAC name of 3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one (CID 46886544) is 3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one is Cc1ccc2nc(SCCC(O)O)n(Cc3ccccc3)c(=O)c2c1.
What is the InChIKey of 3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one?
The InChIKey is IOCLXLBMQHJBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-7-8-16-15(11-13)18(24)21(12-14-5-3-2-4-6-14)19(20-16)25-10-9-17(22)23/h2-8,11,17,22-23H,9-10,12H2,1H3.
What are the key properties of 3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one?
3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one has a molecular weight of 356.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one is sourced from PubChem (CID 46886544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).