3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one

C25H22N4O3S — CID 3479065

IUPAC3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
SMILESO=C(c1ccc(-n2c(SCc3cccnc3)nc3ccccc3c2=O)cc1)N1CCOCC1
InChIInChI=1S/C25H22N4O3S/c30-23(28-12-14-32-15-13-28)19-7-9-20(10-8-19)29-24(31)21-5-1-2-6-22(21)27-25(29)33-17-18-4-3-11-26-16-18/h1-11,16H,12-15,17H2
InChIKeyIZDRWXNOKCQDEN-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.55
Rot. Bonds5

About 3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one

3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 3479065) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
PubChem CID3479065
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
SMILESO=C(c1ccc(-n2c(SCc3cccnc3)nc3ccccc3c2=O)cc1)N1CCOCC1
InChIInChI=1S/C25H22N4O3S/c30-23(28-12-14-32-15-13-28)19-7-9-20(10-8-19)29-24(31)21-5-1-2-6-22(21)27-25(29)33-17-18-4-3-11-26-16-18/h1-11,16H,12-15,17H2
InChIKeyIZDRWXNOKCQDEN-UHFFFAOYSA-N
XLogP3.55
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524
N-[(2-chlorophenyl)methyl]-2-[3-[4-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3333755
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-(2-ethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 52566819
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515
3-amino-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 53366599
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-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362268
11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22423990

Frequently Asked Questions

What is the IUPAC name of 3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one (CID 3479065) is 3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one is O=C(c1ccc(-n2c(SCc3cccnc3)nc3ccccc3c2=O)cc1)N1CCOCC1.
What is the InChIKey of 3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is IZDRWXNOKCQDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c30-23(28-12-14-32-15-13-28)19-7-9-20(10-8-19)29-24(31)21-5-1-2-6-22(21)27-25(29)33-17-18-4-3-11-26-16-18/h1-11,16H,12-15,17H2.
What are the key properties of 3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 458.54 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 3479065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).