2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one

C21H16N2OS — CID 162676807

IUPAC2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C21H16N2OS/c24-20-18-8-4-5-9-19(18)22-21(23-20)25-14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,22,23,24)
InChIKeyRDCFMKVYBGRMMU-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.88
Rot. Bonds4

About 2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one

2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 162676807) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID162676807
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C21H16N2OS/c24-20-18-8-4-5-9-19(18)22-21(23-20)25-14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,22,23,24)
InChIKeyRDCFMKVYBGRMMU-UHFFFAOYSA-N
XLogP4.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one (CID 162676807) is 2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one is O=c1[nH]c(SCc2ccc(-c3ccccc3)cc2)nc2ccccc12.
What is the InChIKey of 2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is RDCFMKVYBGRMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c24-20-18-8-4-5-9-19(18)22-21(23-20)25-14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,22,23,24).
What are the key properties of 2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 344.44 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 162676807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).