N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide

C24H19N5O6S2 — CID 10459855

About N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide

N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide (PubChem CID 10459855) has the molecular formula C24H19N5O6S2 and a molecular weight of 537.58 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide
• PubChem CID: 10459855
• Molecular Formula: C24H19N5O6S2
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.08
• IUPAC Name: N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide
• SMILES: NC(=O)CNC(=O)c1csc2c1S(=O)(=O)N=C(C1C(=O)c3ccccc3N(Cc3ccccc3)C1=O)N2
• InChI: InChI=1S/C24H19N5O6S2/c25-17(30)10-26-22(32)15-12-36-23-20(15)37(34,35)28-21(27-23)18-19(31)14-8-4-5-9-16(14)29(24(18)33)11-13-6-2-1-3-7-13/h1-9,12,18H,10-11H2,(H2,25,30)(H,26,32)(H,27,28)
• InChIKey: FIYHIUHSEUINAG-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 168.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide (CID 10459855) is N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide is NC(=O)CNC(=O)c1csc2c1S(=O)(=O)N=C(C1C(=O)c3ccccc3N(Cc3ccccc3)C1=O)N2.

What is the InChIKey of N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide?

The InChIKey is FIYHIUHSEUINAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O6S2/c25-17(30)10-26-22(32)15-12-36-23-20(15)37(34,35)28-21(27-23)18-19(31)14-8-4-5-9-16(14)29(24(18)33)11-13-6-2-1-3-7-13/h1-9,12,18H,10-11H2,(H2,25,30)(H,26,32)(H,27,28).

What are the key properties of N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide?

N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 10459855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).