4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C22H23ClN2O4S — CID 32965233

About 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 32965233) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

• Compound Name: 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
• PubChem CID: 32965233
• Molecular Formula: C22H23ClN2O4S
• Molecular Weight: 446.96 g/mol
• Exact Mass: 446.11
• IUPAC Name: 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
• SMILES: C[C@@H](SCc1cc(Cl)c2c(c1)OCCO2)C(=O)N1c2ccccc2NC(=O)C1(C)C
• InChI: InChI=1S/C22H23ClN2O4S/c1-13(30-12-14-10-15(23)19-18(11-14)28-8-9-29-19)20(26)25-17-7-5-4-6-16(17)24-21(27)22(25,2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,27)/t13-/m1/s1
• InChIKey: LBHCMNPFSKCBQL-CYBMUJFWSA-N
• XLogP: 4.50
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.96
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The IUPAC name of 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 32965233) is 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

What is the SMILES notation for 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The canonical SMILES for 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@@H](SCc1cc(Cl)c2c(c1)OCCO2)C(=O)N1c2ccccc2NC(=O)C1(C)C.

What is the InChIKey of 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

The InChIKey is LBHCMNPFSKCBQL-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-13(30-12-14-10-15(23)19-18(11-14)28-8-9-29-19)20(26)25-17-7-5-4-6-16(17)24-21(27)22(25,2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,24,27)/t13-/m1/s1.

What are the key properties of 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?

4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 446.96 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 32965233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).