1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione

C21H18ClN3O2S — CID 2904634

IUPAC1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccc2c(C)nc(SC3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)nc2c1
InChIInChI=1S/C21H18ClN3O2S/c1-11-4-7-15-13(3)23-21(24-17(15)8-11)28-18-10-19(26)25(20(18)27)14-6-5-12(2)16(22)9-14/h4-9,18H,10H2,1-3H3
InChIKeyLCNPFNPKUPSFNL-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.63
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione

1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2904634) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID2904634
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccc2c(C)nc(SC3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)nc2c1
InChIInChI=1S/C21H18ClN3O2S/c1-11-4-7-15-13(3)23-21(24-17(15)8-11)28-18-10-19(26)25(20(18)27)14-6-5-12(2)16(22)9-14/h4-9,18H,10H2,1-3H3
InChIKeyLCNPFNPKUPSFNL-UHFFFAOYSA-N
XLogP4.63
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione 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 1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione (CID 2904634) is 1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione is Cc1ccc2c(C)nc(SC3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)nc2c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is LCNPFNPKUPSFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-11-4-7-15-13(3)23-21(24-17(15)8-11)28-18-10-19(26)25(20(18)27)14-6-5-12(2)16(22)9-14/h4-9,18H,10H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione?
1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 411.91 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(4,7-dimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2904634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).