2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one

C17H18N2O2S — CID 73340999

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
SMILESCc1ccc(C(=O)CSC2=NC(=O)C3CCCCC3=N2)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-6-8-12(9-7-11)15(20)10-22-17-18-14-5-3-2-4-13(14)16(21)19-17/h6-9,13H,2-5,10H2,1H3
InChIKeyLJSHJEKAWIGEMW-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.44
Rot. Bonds3

About 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one

2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one (PubChem CID 73340999) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
PubChem CID73340999
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
SMILESCc1ccc(C(=O)CSC2=NC(=O)C3CCCCC3=N2)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-6-8-12(9-7-11)15(20)10-22-17-18-14-5-3-2-4-13(14)16(21)19-17/h6-9,13H,2-5,10H2,1H3
InChIKeyLJSHJEKAWIGEMW-UHFFFAOYSA-N
XLogP3.44
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one (CID 73340999) is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one is Cc1ccc(C(=O)CSC2=NC(=O)C3CCCCC3=N2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
The InChIKey is LJSHJEKAWIGEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-6-8-12(9-7-11)15(20)10-22-17-18-14-5-3-2-4-13(14)16(21)19-17/h6-9,13H,2-5,10H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one?
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one has a molecular weight of 314.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-quinazolin-4-one is sourced from PubChem (CID 73340999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).