6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one

C23H20BrN3O2S — CID 60585759

IUPAC6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2ccc(OCc3ccccn3)cc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C23H20BrN3O2S/c1-2-27-22(28)20-13-17(24)8-11-21(20)26-23(27)30-15-16-6-9-19(10-7-16)29-14-18-5-3-4-12-25-18/h3-13H,2,14-15H2,1H3
InChIKeyHMXZLPZMIYGEFJ-UHFFFAOYSA-N
MW482.40 g/mol
LogP5.45
Rot. Bonds7

About 6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one

6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 60585759) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID60585759
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2ccc(OCc3ccccn3)cc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C23H20BrN3O2S/c1-2-27-22(28)20-13-17(24)8-11-21(20)26-23(27)30-15-16-6-9-19(10-7-16)29-14-18-5-3-4-12-25-18/h3-13H,2,14-15H2,1H3
InChIKeyHMXZLPZMIYGEFJ-UHFFFAOYSA-N
XLogP5.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
CID 8674808
6-bromo-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 37143581
6-bromo-3-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 30425579
6-bromo-3-ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 18269303
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 38930447
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 153124526
3-benzyl-2-benzylsulfanyl-6-[2-(diethylamino)ethoxy]quinazolin-4-one
CID 162670237
6-bromo-3-ethyl-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46675462
6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 24618729
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one (CID 60585759) is 6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one is CCn1c(SCc2ccc(OCc3ccccn3)cc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is HMXZLPZMIYGEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-2-27-22(28)20-13-17(24)8-11-21(20)26-23(27)30-15-16-6-9-19(10-7-16)29-14-18-5-3-4-12-25-18/h3-13H,2,14-15H2,1H3.
What are the key properties of 6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 482.40 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 60585759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).