3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one

C25H19N3O5S — CID 22482196

IUPAC3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one
SMILESCS(=O)(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccc([N+](=O)[O-])cc4)cc3c2=O)cc1
InChIInChI=1S/C25H19N3O5S/c1-34(32,33)22-12-7-20(8-13-22)16-27-17-26-24-14-9-19(15-23(24)25(27)29)4-2-3-18-5-10-21(11-6-18)28(30)31/h5-15,17H,3,16H2,1H3
InChIKeyMOHVBQYAQBFCET-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.35
Rot. Bonds5

About 3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one

3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one (PubChem CID 22482196) has the molecular formula C25H19N3O5S and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one
PubChem CID22482196
Molecular FormulaC25H19N3O5S
Molecular Weight473.51 g/mol
Exact Mass473.10
IUPAC Name3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one
SMILESCS(=O)(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccc([N+](=O)[O-])cc4)cc3c2=O)cc1
InChIInChI=1S/C25H19N3O5S/c1-34(32,33)22-12-7-20(8-13-22)16-27-17-26-24-14-9-19(15-23(24)25(27)29)4-2-3-18-5-10-21(11-6-18)28(30)31/h5-15,17H,3,16H2,1H3
InChIKeyMOHVBQYAQBFCET-UHFFFAOYSA-N
XLogP3.35
TPSA112.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]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 3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one?
The IUPAC name of 3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one (CID 22482196) is 3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one is CS(=O)(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccc([N+](=O)[O-])cc4)cc3c2=O)cc1.
What is the InChIKey of 3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one?
The InChIKey is MOHVBQYAQBFCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5S/c1-34(32,33)22-12-7-20(8-13-22)16-27-17-26-24-14-9-19(15-23(24)25(27)29)4-2-3-18-5-10-21(11-6-18)28(30)31/h5-15,17H,3,16H2,1H3.
What are the key properties of 3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one?
3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one has a molecular weight of 473.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one is sourced from PubChem (CID 22482196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).