3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one

C28H27N3O4S — CID 46362449

IUPAC3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3ccc(C)cc3)nc3cc(C(=O)N4CCOCC4)ccc3c2=O)cc1
InChIInChI=1S/C28H27N3O4S/c1-19-3-5-20(6-4-19)18-36-28-29-25-17-21(26(32)30-13-15-35-16-14-30)7-12-24(25)27(33)31(28)22-8-10-23(34-2)11-9-22/h3-12,17H,13-16,18H2,1-2H3
InChIKeyLXEBIAAHHMSKKG-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.47
Rot. Bonds6

About 3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one

3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one (PubChem CID 46362449) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
PubChem CID46362449
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3ccc(C)cc3)nc3cc(C(=O)N4CCOCC4)ccc3c2=O)cc1
InChIInChI=1S/C28H27N3O4S/c1-19-3-5-20(6-4-19)18-36-28-29-25-17-21(26(32)30-13-15-35-16-14-30)7-12-24(25)27(33)31(28)22-8-10-23(34-2)11-9-22/h3-12,17H,13-16,18H2,1-2H3
InChIKeyLXEBIAAHHMSKKG-UHFFFAOYSA-N
XLogP4.47
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 46362440
2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362412
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362268
2-[(2-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362514
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362419
3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 46362264
3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362416

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one (CID 46362449) is 3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one is COc1ccc(-n2c(SCc3ccc(C)cc3)nc3cc(C(=O)N4CCOCC4)ccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one?
The InChIKey is LXEBIAAHHMSKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-19-3-5-20(6-4-19)18-36-28-29-25-17-21(26(32)30-13-15-35-16-14-30)7-12-24(25)27(33)31(28)22-8-10-23(34-2)11-9-22/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one?
3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one has a molecular weight of 501.61 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one is sourced from PubChem (CID 46362449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).