2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide

C22H19N3O5S — CID 1450636

About 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide

2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 1450636) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 1450636
• Molecular Formula: C22H19N3O5S
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.10
• IUPAC Name: 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c1
• InChI: InChI=1S/C22H19N3O5S/c1-27-15-3-4-18(28-2)17(9-15)24-21(26)12-31-22-14(11-23)7-13-8-19-20(10-16(13)25-22)30-6-5-29-19/h3-4,7-10H,5-6,12H2,1-2H3,(H,24,26)
• InChIKey: MALKKXFYWLGPTL-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 102.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (CID 1450636) is 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c1.

What is the InChIKey of 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is MALKKXFYWLGPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-27-15-3-4-18(28-2)17(9-15)24-21(26)12-31-22-14(11-23)7-13-8-19-20(10-16(13)25-22)30-6-5-29-19/h3-4,7-10H,5-6,12H2,1-2H3,(H,24,26).

What are the key properties of 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 437.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1450636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).