3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one

C28H27N3O4S — CID 5096012

IUPAC3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one
SMILESCOc1ccc(Cn2c(SCC(=O)c3ccccc3)nc3ccc(N4CCOCC4)cc3c2=O)cc1
InChIInChI=1S/C28H27N3O4S/c1-34-23-10-7-20(8-11-23)18-31-27(33)24-17-22(30-13-15-35-16-14-30)9-12-25(24)29-28(31)36-19-26(32)21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3
InChIKeyKTYJVCLDOBVZIC-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.26
Rot. Bonds8

About 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one

3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one (PubChem CID 5096012) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one
PubChem CID5096012
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one
SMILESCOc1ccc(Cn2c(SCC(=O)c3ccccc3)nc3ccc(N4CCOCC4)cc3c2=O)cc1
InChIInChI=1S/C28H27N3O4S/c1-34-23-10-7-20(8-11-23)18-31-27(33)24-17-22(30-13-15-35-16-14-30)9-12-25(24)29-28(31)36-19-26(32)21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3
InChIKeyKTYJVCLDOBVZIC-UHFFFAOYSA-N
XLogP4.26
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3374072
N-(2,5-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46370210
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5096014
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one
CID 4109718
2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-benzyl-6-morpholin-4-ylquinazolin-4-one
CID 23910304
3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 4103886
methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 50840696
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 3374219
3-[(4-methylphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 3872635
N-butyl-2-(3-butyl-6-morpholin-4-yl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 22589719
2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one
CID 4299251
methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
CID 50840851

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one (CID 5096012) is 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one is COc1ccc(Cn2c(SCC(=O)c3ccccc3)nc3ccc(N4CCOCC4)cc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one?
The InChIKey is KTYJVCLDOBVZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-34-23-10-7-20(8-11-23)18-31-27(33)24-17-22(30-13-15-35-16-14-30)9-12-25(24)29-28(31)36-19-26(32)21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one?
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one has a molecular weight of 501.61 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one is sourced from PubChem (CID 5096012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).