2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one

C15H11ClN2OS — CID 78205291

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one
SMILESO=C1N=C(SCc2ccccc2Cl)N=C2C=CC=CC12
InChIInChI=1S/C15H11ClN2OS/c16-12-7-3-1-5-10(12)9-20-15-17-13-8-4-2-6-11(13)14(19)18-15/h1-8,11H,9H2
InChIKeyGCCMLUMEFAWKNC-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.65
Rot. Bonds2

About 2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one

2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one (PubChem CID 78205291) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one
PubChem CID78205291
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one
SMILESO=C1N=C(SCc2ccccc2Cl)N=C2C=CC=CC12
InChIInChI=1S/C15H11ClN2OS/c16-12-7-3-1-5-10(12)9-20-15-17-13-8-4-2-6-11(13)14(19)18-15/h1-8,11H,9H2
InChIKeyGCCMLUMEFAWKNC-UHFFFAOYSA-N
XLogP3.65
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one (CID 78205291) is 2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one is O=C1N=C(SCc2ccccc2Cl)N=C2C=CC=CC12.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one?
The InChIKey is GCCMLUMEFAWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-12-7-3-1-5-10(12)9-20-15-17-13-8-4-2-6-11(13)14(19)18-15/h1-8,11H,9H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one has a molecular weight of 302.79 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4aH-quinazolin-4-one is sourced from PubChem (CID 78205291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).