methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate

C23H20N6O3S — CID 43044080

About methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate

methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate (PubChem CID 43044080) has the molecular formula C23H20N6O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate
• PubChem CID: 43044080
• Molecular Formula: C23H20N6O3S
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.13
• IUPAC Name: methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate
• SMILES: COC(=O)C(C#N)c1nc2ccccc2nc1Nc1ccc2nc(N3CCOCC3)sc2c1
• InChI: InChI=1S/C23H20N6O3S/c1-31-22(30)15(13-24)20-21(27-17-5-3-2-4-16(17)26-20)25-14-6-7-18-19(12-14)33-23(28-18)29-8-10-32-11-9-29/h2-7,12,15H,8-11H2,1H3,(H,25,27)
• InChIKey: BWRHIFMFABVKSP-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate?

The IUPAC name of methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate (CID 43044080) is methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate.

What is the SMILES notation for methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate?

The canonical SMILES for methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate is COC(=O)C(C#N)c1nc2ccccc2nc1Nc1ccc2nc(N3CCOCC3)sc2c1.

What is the InChIKey of methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate?

The InChIKey is BWRHIFMFABVKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S/c1-31-22(30)15(13-24)20-21(27-17-5-3-2-4-16(17)26-20)25-14-6-7-18-19(12-14)33-23(28-18)29-8-10-32-11-9-29/h2-7,12,15H,8-11H2,1H3,(H,25,27).

What are the key properties of methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate?

methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate has a molecular weight of 460.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-cyano-2-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinoxalin-2-yl]acetate is sourced from PubChem (CID 43044080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).