4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one

C15H14ClFN2OS — CID 78457929

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCc2c(F)cccc2Cl)=N1
InChIInChI=1S/C15H14ClFN2OS/c16-11-5-3-6-12(17)10(11)8-21-14-9-4-1-2-7-13(9)18-15(20)19-14/h3,5-6,9H,1-2,4,7-8H2
InChIKeyKZSVCOFAOHXXMD-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.88
Rot. Bonds2

About 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (PubChem CID 78457929) has the molecular formula C15H14ClFN2OS and a molecular weight of 324.81 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
PubChem CID78457929
Molecular FormulaC15H14ClFN2OS
Molecular Weight324.81 g/mol
Exact Mass324.05
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCc2c(F)cccc2Cl)=N1
InChIInChI=1S/C15H14ClFN2OS/c16-11-5-3-6-12(17)10(11)8-21-14-9-4-1-2-7-13(9)18-15(20)19-14/h3,5-6,9H,1-2,4,7-8H2
InChIKeyKZSVCOFAOHXXMD-UHFFFAOYSA-N
XLogP4.88
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one with MolForge

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Related Compounds

4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one
CID 168654846
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
CID 73220558
4-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 78457824
4-[(2-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
CID 78457918
4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
CID 78457921
2-[(2-Chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-one
CID 130501122
2-[(2-Chloro-6-fluorophenyl)methyl]-1,3-thiazol-4-one
CID 130501252
2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one
CID 78205291
4-[(3-Chlorophenyl)methylsulfanyl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 78457828
4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
CID 78457915
4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
CID 78457925
4-[(2,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
CID 78457926

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (CID 78457929) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is O=C1N=C2CCCCC2C(SCc2c(F)cccc2Cl)=N1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The InChIKey is KZSVCOFAOHXXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2OS/c16-11-5-3-6-12(17)10(11)8-21-14-9-4-1-2-7-13(9)18-15(20)19-14/h3,5-6,9H,1-2,4,7-8H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one has a molecular weight of 324.81 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is sourced from PubChem (CID 78457929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).