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

C24H24N2O3S2 — CID 112796175

IUPAC3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(O)COCc3cccs3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C24H24N2O3S2/c1-16-9-10-22(17(2)12-16)26-23(28)20-7-3-4-8-21(20)25-24(26)31-15-18(27)13-29-14-19-6-5-11-30-19/h3-12,18,27H,13-15H2,1-2H3
InChIKeyGBMMOGUKUOUBLJ-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.73
Rot. Bonds8

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

3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one (PubChem CID 112796175) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one
PubChem CID112796175
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC Name3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one
SMILESCc1ccc(-n2c(SCC(O)COCc3cccs3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C24H24N2O3S2/c1-16-9-10-22(17(2)12-16)26-23(28)20-7-3-4-8-21(20)25-24(26)31-15-18(27)13-29-14-19-6-5-11-30-19/h3-12,18,27H,13-15H2,1-2H3
InChIKeyGBMMOGUKUOUBLJ-UHFFFAOYSA-N
XLogP4.73
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(2-methylpropoxy)propyl]sulfanylquinazolin-4-one
CID 112796176
propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 8857952
3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736
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-propan-2-ylacetamide
CID 2583903
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
3-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18085424
3-(2,4-dimethylphenyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7604881
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
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
2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 16531272

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one (CID 112796175) is 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one is Cc1ccc(-n2c(SCC(O)COCc3cccs3)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one?
The InChIKey is GBMMOGUKUOUBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-16-9-10-22(17(2)12-16)26-23(28)20-7-3-4-8-21(20)25-24(26)31-15-18(27)13-29-14-19-6-5-11-30-19/h3-12,18,27H,13-15H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one?
3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one has a molecular weight of 452.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 112796175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).