2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one

C28H26FN3O3S — CID 46362268

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
SMILESCc1ccc(C)c(CSc2nc3cc(C(=O)N4CCOCC4)ccc3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H26FN3O3S/c1-18-3-4-19(2)21(15-18)17-36-28-30-25-16-20(26(33)31-11-13-35-14-12-31)5-10-24(25)27(34)32(28)23-8-6-22(29)7-9-23/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyIIRADEZLLKUAHU-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.91
Rot. Bonds5

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one (PubChem CID 46362268) has the molecular formula C28H26FN3O3S and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
PubChem CID46362268
Molecular FormulaC28H26FN3O3S
Molecular Weight503.60 g/mol
Exact Mass503.17
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
SMILESCc1ccc(C)c(CSc2nc3cc(C(=O)N4CCOCC4)ccc3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H26FN3O3S/c1-18-3-4-19(2)21(15-18)17-36-28-30-25-16-20(26(33)31-11-13-35-14-12-31)5-10-24(25)27(34)32(28)23-8-6-22(29)7-9-23/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyIIRADEZLLKUAHU-UHFFFAOYSA-N
XLogP4.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362311
3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362382
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241
3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362449
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-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362514
3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362419
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one (CID 46362268) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one is Cc1ccc(C)c(CSc2nc3cc(C(=O)N4CCOCC4)ccc3c(=O)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one?
The InChIKey is IIRADEZLLKUAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3S/c1-18-3-4-19(2)21(15-18)17-36-28-30-25-16-20(26(33)31-11-13-35-14-12-31)5-10-24(25)27(34)32(28)23-8-6-22(29)7-9-23/h3-10,15-16H,11-14,17H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one?
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one has a molecular weight of 503.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one is sourced from PubChem (CID 46362268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).