CID 134793872

C11H13N3O4S — CID 134793872

IUPAC—
SMILESC[S+](=O)([O-])N1CCC2(C1)OC(=O)Nc1cnccc12
InChIInChI=1S/C11H13N3O4S/c1-19(16,17)14-5-3-11(7-14)8-2-4-12-6-9(8)13-10(15)18-11/h2,4,6H,3,5,7H2,1H3,(H-,13,15,16,17)
InChIKeyLONJKOHPQZAWSD-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.72
Rot. Bonds1

About CID 134793872

CID 134793872 (PubChem CID 134793872) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol.

Molecular Properties

Compound NameCID 134793872
PubChem CID134793872
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name—
SMILESC[S+](=O)([O-])N1CCC2(C1)OC(=O)Nc1cnccc12
InChIInChI=1S/C11H13N3O4S/c1-19(16,17)14-5-3-11(7-14)8-2-4-12-6-9(8)13-10(15)18-11/h2,4,6H,3,5,7H2,1H3,(H-,13,15,16,17)
InChIKeyLONJKOHPQZAWSD-UHFFFAOYSA-N
XLogP0.72
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 134794097
CID 134794097
benzyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate
CID 66662228
Sdccgsbi-0662537.P001
CID 134792315
methyl 2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-carboxylate
CID 134797118
spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 68830991
(2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate
CID 68830993
[(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
CID 90281116
ethane;4-methyl-4-prop-1-ynyl-1H-pyrido[3,4-d][1,3]oxazin-2-one
CID 53865329
4-methyl-4-prop-1-ynyl-1H-pyrido[3,4-d][1,3]oxazin-2-one
CID 53865330
spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66662073
3-Hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]pyrrolidine-1-carboxylic acid
CID 68831788
6-bromo-4,4-dimethyl-1H-pyrido[3,4-d][1,3]oxazin-2-one
CID 86249613

Frequently Asked Questions

What is the IUPAC name of CID 134793872?
The IUPAC name of CID 134793872 (CID 134793872) is not available.
What is the SMILES notation for CID 134793872?
The canonical SMILES for CID 134793872 is C[S+](=O)([O-])N1CCC2(C1)OC(=O)Nc1cnccc12.
What is the InChIKey of CID 134793872?
The InChIKey is LONJKOHPQZAWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-19(16,17)14-5-3-11(7-14)8-2-4-12-6-9(8)13-10(15)18-11/h2,4,6H,3,5,7H2,1H3,(H-,13,15,16,17).
What are the key properties of CID 134793872?
CID 134793872 has a molecular weight of 283.31 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793872 is sourced from PubChem (CID 134793872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).