2-phenacylsulfanyl-3H-quinazolin-4-one

C16H12N2O2S — CID 135438796

IUPAC2-phenacylsulfanyl-3H-quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C16H12N2O2S/c19-14(11-6-2-1-3-7-11)10-21-16-17-13-9-5-4-8-12(13)15(20)18-16/h1-9H,10H2,(H,17,18,20)
InChIKeyLLAHCLJNKMLHCQ-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.90
Rot. Bonds4

About 2-phenacylsulfanyl-3H-quinazolin-4-one

2-phenacylsulfanyl-3H-quinazolin-4-one (PubChem CID 135438796) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-phenacylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-phenacylsulfanyl-3H-quinazolin-4-one
PubChem CID135438796
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name2-phenacylsulfanyl-3H-quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C16H12N2O2S/c19-14(11-6-2-1-3-7-11)10-21-16-17-13-9-5-4-8-12(13)15(20)18-16/h1-9H,10H2,(H,17,18,20)
InChIKeyLLAHCLJNKMLHCQ-UHFFFAOYSA-N
XLogP2.90
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-phenacylsulfanyl-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 680931

Frequently Asked Questions

What is the IUPAC name of 2-phenacylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-phenacylsulfanyl-3H-quinazolin-4-one (CID 135438796) is 2-phenacylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-phenacylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-phenacylsulfanyl-3H-quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 2-phenacylsulfanyl-3H-quinazolin-4-one?
The InChIKey is LLAHCLJNKMLHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-14(11-6-2-1-3-7-11)10-21-16-17-13-9-5-4-8-12(13)15(20)18-16/h1-9H,10H2,(H,17,18,20).
What are the key properties of 2-phenacylsulfanyl-3H-quinazolin-4-one?
2-phenacylsulfanyl-3H-quinazolin-4-one has a molecular weight of 296.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135438796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).