3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one

C27H28N2O2S — CID 5305561

IUPAC3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cc(C)c(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1C(C)C
InChIInChI=1S/C27H28N2O2S/c1-18(2)23-15-21(19(3)14-25(23)31-4)17-32-27-28-24-13-9-8-12-22(24)26(30)29(27)16-20-10-6-5-7-11-20/h5-15,18H,16-17H2,1-4H3
InChIKeyJCZCIEOAGQDLQP-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.18
Rot. Bonds7

About 3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one

3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 5305561) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID5305561
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cc(C)c(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1C(C)C
InChIInChI=1S/C27H28N2O2S/c1-18(2)23-15-21(19(3)14-25(23)31-4)17-32-27-28-24-13-9-8-12-22(24)26(30)29(27)16-20-10-6-5-7-11-20/h5-15,18H,16-17H2,1-4H3
InChIKeyJCZCIEOAGQDLQP-UHFFFAOYSA-N
XLogP6.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
3-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31803050
4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351110
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134151852
6-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479096
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
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
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one (CID 5305561) is 3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one is COc1cc(C)c(CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1C(C)C.
What is the InChIKey of 3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is JCZCIEOAGQDLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-18(2)23-15-21(19(3)14-25(23)31-4)17-32-27-28-24-13-9-8-12-22(24)26(30)29(27)16-20-10-6-5-7-11-20/h5-15,18H,16-17H2,1-4H3.
What are the key properties of 3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one?
3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 444.60 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 5305561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).