3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione

C12H13N3O2S — CID 87238011

IUPAC3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2Cc3ccccc3NC2S)C(=O)N1
InChIInChI=1S/C12H13N3O2S/c16-10-5-9(11(17)14-10)15-6-7-3-1-2-4-8(7)13-12(15)18/h1-4,9,12-13,18H,5-6H2,(H,14,16,17)
InChIKeyPBBDKZAGBGGERZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP0.54
Rot. Bonds1

About 3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione

3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione (PubChem CID 87238011) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione
PubChem CID87238011
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2Cc3ccccc3NC2S)C(=O)N1
InChIInChI=1S/C12H13N3O2S/c16-10-5-9(11(17)14-10)15-6-7-3-1-2-4-8(7)13-12(15)18/h1-4,9,12-13,18H,5-6H2,(H,14,16,17)
InChIKeyPBBDKZAGBGGERZ-UHFFFAOYSA-N
XLogP0.54
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione
CID 11820613
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917
4-(2,6-dioxopiperidin-3-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 130431899
3-(3-methylidene-1H-isoindol-2-yl)piperidine-2,6-dione
CID 165027847
2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 167737443
(2S)-2,4-dimethyl-2,5-dihydro-1H-1,4-benzodiazepin-3-one
CID 58984785
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
(3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one
CID 51966235
3-[1-(2-aminoethylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175819789
3-(4H-1,2,3-benzotriazin-3-yl)piperidine-2,6-dione
CID 170177680
3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630
ethane;3-(1-hydroxypiperidin-4-yl)-1,4-dihydroquinazolin-2-one
CID 145302295

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione (CID 87238011) is 3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione is O=C1CC(N2Cc3ccccc3NC2S)C(=O)N1.
What is the InChIKey of 3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione?
The InChIKey is PBBDKZAGBGGERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-10-5-9(11(17)14-10)15-6-7-3-1-2-4-8(7)13-12(15)18/h1-4,9,12-13,18H,5-6H2,(H,14,16,17).
What are the key properties of 3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione?
3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione has a molecular weight of 263.32 g/mol, XLogP of 0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 87238011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).