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

C15H14ClFN2OS — CID 73220558

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
SMILESO=C1N=C(SCc2c(F)cccc2Cl)N=C2CCCCC12
InChIInChI=1S/C15H14ClFN2OS/c16-11-5-3-6-12(17)10(11)8-21-15-18-13-7-2-1-4-9(13)14(20)19-15/h3,5-6,9H,1-2,4,7-8H2
InChIKeyPKRAMBHEOOAOOD-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.24
Rot. Bonds2

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one (PubChem CID 73220558) has the molecular formula C15H14ClFN2OS and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
PubChem CID73220558
Molecular FormulaC15H14ClFN2OS
Molecular Weight324.81 g/mol
Exact Mass324.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
SMILESO=C1N=C(SCc2c(F)cccc2Cl)N=C2CCCCC12
InChIInChI=1S/C15H14ClFN2OS/c16-11-5-3-6-12(17)10(11)8-21-15-18-13-7-2-1-4-9(13)14(20)19-15/h3,5-6,9H,1-2,4,7-8H2
InChIKeyPKRAMBHEOOAOOD-UHFFFAOYSA-N
XLogP4.24
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one (CID 73220558) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one is O=C1N=C(SCc2c(F)cccc2Cl)N=C2CCCCC12.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The InChIKey is PKRAMBHEOOAOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2OS/c16-11-5-3-6-12(17)10(11)8-21-15-18-13-7-2-1-4-9(13)14(20)19-15/h3,5-6,9H,1-2,4,7-8H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one has a molecular weight of 324.81 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-4-one is sourced from PubChem (CID 73220558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).