3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one

C22H23N3O3S — CID 3872635

IUPAC3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
SMILESCc1ccc(Cn2c(SCC(=O)N3CCOCC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H23N3O3S/c1-16-6-8-17(9-7-16)14-25-21(27)18-4-2-3-5-19(18)23-22(25)29-15-20(26)24-10-12-28-13-11-24/h2-9H,10-15H2,1H3
InChIKeyRDAOTALDXXBQGL-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.70
Rot. Bonds5

About 3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one

3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one (PubChem CID 3872635) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
PubChem CID3872635
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
SMILESCc1ccc(Cn2c(SCC(=O)N3CCOCC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H23N3O3S/c1-16-6-8-17(9-7-16)14-25-21(27)18-4-2-3-5-19(18)23-22(25)29-15-20(26)24-10-12-28-13-11-24/h2-9H,10-15H2,1H3
InChIKeyRDAOTALDXXBQGL-UHFFFAOYSA-N
XLogP2.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
3-(3-methylbutyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 16517277
3-[(4-fluorophenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4234378
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 2609124
3-cyclopropyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 8979691
3-(2-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2595792
3-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzo[g]quinazolin-4-one
CID 8674821
ethyl N-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7265094
4-methyl-5-[2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43023113
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one (CID 3872635) is 3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one is Cc1ccc(Cn2c(SCC(=O)N3CCOCC3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one?
The InChIKey is RDAOTALDXXBQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-16-6-8-17(9-7-16)14-25-21(27)18-4-2-3-5-19(18)23-22(25)29-15-20(26)24-10-12-28-13-11-24/h2-9H,10-15H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one?
3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one has a molecular weight of 409.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 3872635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).