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

C19H16N4O3S — CID 99803202

IUPAC(6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
SMILESO=c1nc2n(nc1-c1ccccc1)[C@@]1(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/t19-/m1/s1
InChIKeyIQNJRILRLCKZND-LJQANCHMSA-N
MW380.43 g/mol
LogP1.87
Rot. Bonds1

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

(6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one (PubChem CID 99803202) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is (6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one.

Molecular Properties

Compound Name(6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
PubChem CID99803202
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name(6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
SMILESO=c1nc2n(nc1-c1ccccc1)[C@@]1(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/t19-/m1/s1
InChIKeyIQNJRILRLCKZND-LJQANCHMSA-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

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Related Compounds

1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
CID 102564192
1'-methyl-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,4'-piperidine]-2-one
CID 71912959
3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,4'-oxane]-2-one
CID 99803272
1'-benzyl-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,4'-piperidine]-2-one
CID 99803170
3-(4-propan-2-ylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
CID 71913016
3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
CID 71912943
(6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
CID 99803264
10-chloro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,4'-oxane]-2-one
CID 99803234
(6S)-6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98282083
(6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one
CID 99803260
(6R)-3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
CID 98300944
3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
CID 86806690

Frequently Asked Questions

What is the IUPAC name of (6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
The IUPAC name of (6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one (CID 99803202) is (6R)-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 (6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
The canonical SMILES for (6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one is O=c1nc2n(nc1-c1ccccc1)[C@@]1(CCS(=O)(=O)C1)Nc1ccccc1-2.
What is the InChIKey of (6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
The InChIKey is IQNJRILRLCKZND-LJQANCHMSA-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/t19-/m1/s1.
What are the key properties of (6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
(6R)-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 (6R)-1',1'-dioxo-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one is sourced from PubChem (CID 99803202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).