2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one

C22H17F2N3O2S — CID 24604128

IUPAC2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
SMILESCc1ccnc(-n2c(SCc3ccccc3OC(F)F)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H17F2N3O2S/c1-14-10-11-25-19(12-14)27-20(28)16-7-3-4-8-17(16)26-22(27)30-13-15-6-2-5-9-18(15)29-21(23)24/h2-12,21H,13H2,1H3
InChIKeyWDYKCKVUKZNSBP-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.98
Rot. Bonds6

About 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one

2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one (PubChem CID 24604128) has the molecular formula C22H17F2N3O2S and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
PubChem CID24604128
Molecular FormulaC22H17F2N3O2S
Molecular Weight425.46 g/mol
Exact Mass425.10
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
SMILESCc1ccnc(-n2c(SCc3ccccc3OC(F)F)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H17F2N3O2S/c1-14-10-11-25-19(12-14)27-20(28)16-7-3-4-8-17(16)26-22(27)30-13-15-6-2-5-9-18(15)29-21(23)24/h2-12,21H,13H2,1H3
InChIKeyWDYKCKVUKZNSBP-UHFFFAOYSA-N
XLogP4.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one (CID 24604128) is 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one is Cc1ccnc(-n2c(SCc3ccccc3OC(F)F)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
The InChIKey is WDYKCKVUKZNSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2S/c1-14-10-11-25-19(12-14)27-20(28)16-7-3-4-8-17(16)26-22(27)30-13-15-6-2-5-9-18(15)29-21(23)24/h2-12,21H,13H2,1H3.
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one?
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one has a molecular weight of 425.46 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one is sourced from PubChem (CID 24604128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).