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

C15H15ClN2OS — CID 78457925

IUPAC4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCc2ccccc2Cl)=N1
InChIInChI=1S/C15H15ClN2OS/c16-12-7-3-1-5-10(12)9-20-14-11-6-2-4-8-13(11)17-15(19)18-14/h1,3,5,7,11H,2,4,6,8-9H2
InChIKeyAFMKRLBREUXPSJ-UHFFFAOYSA-N
MW306.82 g/mol
LogP4.74
Rot. Bonds2

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

4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (PubChem CID 78457925) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
PubChem CID78457925
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
SMILESO=C1N=C2CCCCC2C(SCc2ccccc2Cl)=N1
InChIInChI=1S/C15H15ClN2OS/c16-12-7-3-1-5-10(12)9-20-14-11-6-2-4-8-13(11)17-15(19)18-14/h1,3,5,7,11H,2,4,6,8-9H2
InChIKeyAFMKRLBREUXPSJ-UHFFFAOYSA-N
XLogP4.74
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one (CID 78457925) is 4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is O=C1N=C2CCCCC2C(SCc2ccccc2Cl)=N1.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
The InChIKey is AFMKRLBREUXPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c16-12-7-3-1-5-10(12)9-20-14-11-6-2-4-8-13(11)17-15(19)18-14/h1,3,5,7,11H,2,4,6,8-9H2.
What are the key properties of 4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one?
4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one has a molecular weight of 306.82 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one is sourced from PubChem (CID 78457925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).