3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione

C23H17N3O2S — CID 4911418

IUPAC3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3cccs3)nc21
InChIInChI=1S/C23H17N3O2S/c1-25-17-11-6-5-10-16(17)20(27)19-22(25)24-21(18-12-7-13-29-18)26(23(19)28)14-15-8-3-2-4-9-15/h2-13H,14H2,1H3
InChIKeyJBVRAFURVWRMCR-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.03
Rot. Bonds3

About 3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione

3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 4911418) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID4911418
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3cccs3)nc21
InChIInChI=1S/C23H17N3O2S/c1-25-17-11-6-5-10-16(17)20(27)19-22(25)24-21(18-12-7-13-29-18)26(23(19)28)14-15-8-3-2-4-9-15/h2-13H,14H2,1H3
InChIKeyJBVRAFURVWRMCR-UHFFFAOYSA-N
XLogP4.03
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-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 3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione (CID 4911418) is 3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione is Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccccc3)c(-c3cccs3)nc21.
What is the InChIKey of 3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is JBVRAFURVWRMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-25-17-11-6-5-10-16(17)20(27)19-22(25)24-21(18-12-7-13-29-18)26(23(19)28)14-15-8-3-2-4-9-15/h2-13H,14H2,1H3.
What are the key properties of 3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione?
3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 399.48 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 4911418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).