3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one

C23H28N2O3S — CID 112796176

IUPAC3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(O)COCC(C)C)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C23H28N2O3S/c1-15(2)12-28-13-18(26)14-29-23-24-20-8-6-5-7-19(20)22(27)25(23)21-10-9-16(3)11-17(21)4/h5-11,15,18,26H,12-14H2,1-4H3
InChIKeyCVDQAARWCGDDMA-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.13
Rot. Bonds8

About 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one

3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one (PubChem CID 112796176) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one
PubChem CID112796176
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(O)COCC(C)C)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C23H28N2O3S/c1-15(2)12-28-13-18(26)14-29-23-24-20-8-6-5-7-19(20)22(27)25(23)21-10-9-16(3)11-17(21)4/h5-11,15,18,26H,12-14H2,1-4H3
InChIKeyCVDQAARWCGDDMA-UHFFFAOYSA-N
XLogP4.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one
CID 112796175
propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 8857952
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 16531286
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881
3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736
N-[(1R)-1-cyclopropylethyl]-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9491833
methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7843946
2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 4657483

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one (CID 112796176) is 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one is Cc1ccc(-n2c(SCC(O)COCC(C)C)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one?
The InChIKey is CVDQAARWCGDDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-15(2)12-28-13-18(26)14-29-23-24-20-8-6-5-7-19(20)22(27)25(23)21-10-9-16(3)11-17(21)4/h5-11,15,18,26H,12-14H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one?
3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one has a molecular weight of 412.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 112796176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).