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'}

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Related Compounds

3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
CID 7646754
3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
CID 7660271
10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 2032213
2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 7677353
10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione
CID 4894058
4-(2-phenylethyl)-1-thiophen-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18590345
10-methyl-3-propyl-2-(3,4,5-trimethoxyphenyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 2034555
1-(2-phenylethyl)-3-thiophen-2-ylquinoxalin-2-one
CID 4789379
3-(3,5-dimethylphenyl)-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
CID 7680420
10-methyl-2-pentyl-3-phenylpyrimido[4,5-b]quinoline-4,5-dione
CID 7678744
1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116518
14-methyl-11-phenyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4910195

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).