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

C16H14N2OS — CID 135401488

IUPAC2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESCc1ccccc1CSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H14N2OS/c1-11-6-2-3-7-12(11)10-20-16-17-14-9-5-4-8-13(14)15(19)18-16/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyKYXLLWUXIZJLDW-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.52
Rot. Bonds3

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

2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135401488) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID135401488
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESCc1ccccc1CSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H14N2OS/c1-11-6-2-3-7-12(11)10-20-16-17-14-9-5-4-8-13(14)15(19)18-16/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyKYXLLWUXIZJLDW-UHFFFAOYSA-N
XLogP3.52
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((E)-2-o-Tolyl-vinyl)-3H-quinazolin-4-one
CID 135580294
2-((2-piperidin-1-ylethyl)thio)quinazolin-4(3H)-one
CID 135520446
2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
(4-Hydroxy-quinazolin-2-ylsulfanyl)-acetic acid
CID 135409719
Bis-quinazolinone 5
CID 145996538
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
3-Methyl-2-[(2-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020007
3-Methyl-2-[(3-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020009
2-(Prop-2-en-1-ylsulfanyl)-3,4-dihydroquinazolin-4-one
CID 135404691
4(3H)-Quinazolinone, 2-(ethylthio)-3-phenyl-
CID 63761
4(3H)-Quinazolinone, 2-(ethylthio)-
CID 135435974
4(3H)-Quinazolinone, 2-methylthio-3-phenyl-
CID 64035

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one (CID 135401488) is 2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one is Cc1ccccc1CSc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is KYXLLWUXIZJLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-11-6-2-3-7-12(11)10-20-16-17-14-9-5-4-8-13(14)15(19)18-16/h2-9H,10H2,1H3,(H,17,18,19).
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 282.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135401488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).