2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C13H13N3O3S — CID 104826611

IUPAC2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(c2ccc(N)c3ncccc23)S1(=O)=O
InChIInChI=1S/C13H13N3O3S/c1-13(2)12(17)16(20(13,18)19)10-6-5-9(14)11-8(10)4-3-7-15-11/h3-7H,14H2,1-2H3
InChIKeyDLHFOSYEIOGNJE-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.27
Rot. Bonds1

About 2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104826611) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104826611
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(c2ccc(N)c3ncccc23)S1(=O)=O
InChIInChI=1S/C13H13N3O3S/c1-13(2)12(17)16(20(13,18)19)10-6-5-9(14)11-8(10)4-3-7-15-11/h3-7H,14H2,1-2H3
InChIKeyDLHFOSYEIOGNJE-UHFFFAOYSA-N
XLogP1.27
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-8-amine
CID 43581386
2-(8-aminoquinolin-5-yl)-1,2-benzothiazol-3-one
CID 104826612
5-(1,3-dihydroisoindol-2-yl)quinolin-8-amine
CID 62204659
5-(3,5-dimethyl-1,2,4-triazol-1-yl)quinolin-8-amine
CID 61345299
1-(8-aminoquinolin-5-yl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317610
5-(methoxymethoxy)quinolin-8-amine
CID 116524711
5-(1,2,4-triazol-1-yl)quinolin-8-amine
CID 43449577
5-[4-(dimethylamino)piperidin-1-yl]quinolin-8-amine
CID 43585725
5-methylsulfinylquinolin-8-amine
CID 164876860
8-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-5-amine
CID 43581388
1-(8-aminoquinolin-5-yl)piperidin-4-ol
CID 43382826
2-(8-aminoquinolin-5-yl)oxyacetamide
CID 116524742

Frequently Asked Questions

What is the IUPAC name of 2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104826611) is 2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(c2ccc(N)c3ncccc23)S1(=O)=O.
What is the InChIKey of 2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is DLHFOSYEIOGNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-13(2)12(17)16(20(13,18)19)10-6-5-9(14)11-8(10)4-3-7-15-11/h3-7H,14H2,1-2H3.
What are the key properties of 2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 291.33 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-aminoquinolin-5-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104826611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).