3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one

C27H26N2O2S — CID 5178415

IUPAC3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3cc(C)c(C)cc3C)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C27H26N2O2S/c1-16-10-11-24(20(5)12-16)29-26(31)21-8-6-7-9-23(21)28-27(29)32-15-25(30)22-14-18(3)17(2)13-19(22)4/h6-14H,15H2,1-5H3
InChIKeyFSSXROKUHFGGLA-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.90
Rot. Bonds5

About 3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one

3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one (PubChem CID 5178415) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
PubChem CID5178415
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3cc(C)c(C)cc3C)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C27H26N2O2S/c1-16-10-11-24(20(5)12-16)29-26(31)21-8-6-7-9-23(21)28-27(29)32-15-25(30)22-14-18(3)17(2)13-19(22)4/h6-14H,15H2,1-5H3
InChIKeyFSSXROKUHFGGLA-UHFFFAOYSA-N
XLogP5.90
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 2467319
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 8857952
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 3990626
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 39417248
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
3-(3,4-dimethoxyphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4815113
methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7843946
2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 16531272
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2583905

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one (CID 5178415) is 3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one is Cc1ccc(-n2c(SCC(=O)c3cc(C)c(C)cc3C)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is FSSXROKUHFGGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-16-10-11-24(20(5)12-16)29-26(31)21-8-6-7-9-23(21)28-27(29)32-15-25(30)22-14-18(3)17(2)13-19(22)4/h6-14H,15H2,1-5H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one?
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 442.58 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 5178415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).