1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one

C19H16N4O3S — CID 102564192

IUPAC1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
SMILESO=c1nc2n(nc1-c1ccccc1)C1(CCS(=O)(=O)C1)Nc1ccccc1-2
InChIInChI=1S/C19H16N4O3S/c24-18-16(13-6-2-1-3-7-13)22-23-17(20-18)14-8-4-5-9-15(14)21-19(23)10-11-27(25,26)12-19/h1-9,21H,10-12H2
InChIKeyIQNJRILRLCKZND-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.87
Rot. Bonds1

About 1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one

1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one (PubChem CID 102564192) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one.

Molecular Properties

Compound Name1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
PubChem CID102564192
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
SMILESO=c1nc2n(nc1-c1ccccc1)C1(CCS(=O)(=O)C1)Nc1ccccc1-2
InChIInChI=1S/C19H16N4O3S/c24-18-16(13-6-2-1-3-7-13)22-23-17(20-18)14-8-4-5-9-15(14)21-19(23)10-11-27(25,26)12-19/h1-9,21H,10-12H2
InChIKeyIQNJRILRLCKZND-UHFFFAOYSA-N
XLogP1.87
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-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 1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
The IUPAC name of 1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one (CID 102564192) is 1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one.
What is the SMILES notation for 1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
The canonical SMILES for 1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one is O=c1nc2n(nc1-c1ccccc1)C1(CCS(=O)(=O)C1)Nc1ccccc1-2.
What is the InChIKey of 1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
The InChIKey is IQNJRILRLCKZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c24-18-16(13-6-2-1-3-7-13)22-23-17(20-18)14-8-4-5-9-15(14)21-19(23)10-11-27(25,26)12-19/h1-9,21H,10-12H2.
What are the key properties of 1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one has a molecular weight of 380.43 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one is sourced from PubChem (CID 102564192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).