2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one

C21H15ClFN3OS — CID 51365218

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1Cc1cccnc1
InChIInChI=1S/C21H15ClFN3OS/c22-17-7-3-8-18(23)16(17)13-28-21-25-19-9-2-1-6-15(19)20(27)26(21)12-14-5-4-10-24-11-14/h1-11H,12-13H2
InChIKeyFEDUJHVDZPWGOF-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.92
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one (PubChem CID 51365218) has the molecular formula C21H15ClFN3OS and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
PubChem CID51365218
Molecular FormulaC21H15ClFN3OS
Molecular Weight411.89 g/mol
Exact Mass411.06
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1Cc1cccnc1
InChIInChI=1S/C21H15ClFN3OS/c22-17-7-3-8-18(23)16(17)13-28-21-25-19-9-2-1-6-15(19)20(27)26(21)12-14-5-4-10-24-11-14/h1-11H,12-13H2
InChIKeyFEDUJHVDZPWGOF-UHFFFAOYSA-N
XLogP4.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4587733
3-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridine
CID 20886912
3-(pyridin-3-ylmethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 52709325
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55391390
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 4660343
3-(3-chloro-4-fluorophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2729986
methyl 3-methyl-5-[[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 112820207
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
N,N-bis(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734504

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one (CID 51365218) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1Cc1cccnc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The InChIKey is FEDUJHVDZPWGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3OS/c22-17-7-3-8-18(23)16(17)13-28-21-25-19-9-2-1-6-15(19)20(27)26(21)12-14-5-4-10-24-11-14/h1-11H,12-13H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one has a molecular weight of 411.89 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 51365218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).