2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one

C25H21N3O2S2 — CID 46297641

IUPAC2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2Cc2cccs2)c(C)o1
InChIInChI=1S/C25H21N3O2S2/c1-16-8-3-4-10-19(16)23-26-22(17(2)30-23)15-32-25-27-21-12-6-5-11-20(21)24(29)28(25)14-18-9-7-13-31-18/h3-13H,14-15H2,1-2H3
InChIKeyWUDDCUMAKWTZQD-UHFFFAOYSA-N
MW459.60 g/mol
LogP6.07
Rot. Bonds6

About 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one

2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one (PubChem CID 46297641) has the molecular formula C25H21N3O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
PubChem CID46297641
Molecular FormulaC25H21N3O2S2
Molecular Weight459.60 g/mol
Exact Mass459.11
IUPAC Name2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESCc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2Cc2cccs2)c(C)o1
InChIInChI=1S/C25H21N3O2S2/c1-16-8-3-4-10-19(16)23-26-22(17(2)30-23)15-32-25-27-21-12-6-5-11-20(21)24(29)28(25)14-18-9-7-13-31-18/h3-13H,14-15H2,1-2H3
InChIKeyWUDDCUMAKWTZQD-UHFFFAOYSA-N
XLogP6.07
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one with MolForge

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Related Compounds

3-ethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46297490
3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 46297619
2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 92867507
2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 16589235
3-[(3,4-dimethoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 55504943
2-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 27371776
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 4047417
3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 4526258
2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 3432805
N-butyl-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4613009
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
CID 46297519
2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 153124526

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one (CID 46297641) is 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one is Cc1ccccc1-c1nc(CSc2nc3ccccc3c(=O)n2Cc2cccs2)c(C)o1.
What is the InChIKey of 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The InChIKey is WUDDCUMAKWTZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S2/c1-16-8-3-4-10-19(16)23-26-22(17(2)30-23)15-32-25-27-21-12-6-5-11-20(21)24(29)28(25)14-18-9-7-13-31-18/h3-13H,14-15H2,1-2H3.
What are the key properties of 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one has a molecular weight of 459.60 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 46297641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).