4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one

C15H14Cl2N2OS — CID 78457915

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCc2ccc(Cl)c(Cl)c2)=N1
InChIInChI=1S/C15H14Cl2N2OS/c16-11-6-5-9(7-12(11)17)8-21-14-10-3-1-2-4-13(10)18-15(20)19-14/h5-7,10H,1-4,8H2
InChIKeyNZGILJLWVMLVDK-UHFFFAOYSA-N
MW341.26 g/mol
LogP5.39
Rot. Bonds2

About 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one

4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (PubChem CID 78457915) has the molecular formula C15H14Cl2N2OS and a molecular weight of 341.26 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
PubChem CID78457915
Molecular FormulaC15H14Cl2N2OS
Molecular Weight341.26 g/mol
Exact Mass340.02
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCc2ccc(Cl)c(Cl)c2)=N1
InChIInChI=1S/C15H14Cl2N2OS/c16-11-6-5-9(7-12(11)17)8-21-14-10-3-1-2-4-13(10)18-15(20)19-14/h5-7,10H,1-4,8H2
InChIKeyNZGILJLWVMLVDK-UHFFFAOYSA-N
XLogP5.39
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.26
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (CID 78457915) is 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is O=C1N=C2CCCCC2C(SCc2ccc(Cl)c(Cl)c2)=N1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The InChIKey is NZGILJLWVMLVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2OS/c16-11-6-5-9(7-12(11)17)8-21-14-10-3-1-2-4-13(10)18-15(20)19-14/h5-7,10H,1-4,8H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one has a molecular weight of 341.26 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is sourced from PubChem (CID 78457915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).