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

C21H19BrN2O3S — CID 3208347

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

N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide (PubChem CID 3208347) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
• PubChem CID: 3208347
• Molecular Formula: C21H19BrN2O3S
• Molecular Weight: 459.37 g/mol
• Exact Mass: 458.03
• IUPAC Name: N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
• SMILES: CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1Br)OCCO3
• InChI: InChI=1S/C21H19BrN2O3S/c1-2-13-9-14-10-18-19(27-8-7-26-18)11-17(14)24-21(13)28-12-20(25)23-16-6-4-3-5-15(16)22/h3-6,9-11H,2,7-8,12H2,1H3,(H,23,25)
• InChIKey: MBDBNAFNPZFXAE-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.37
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide (CID 3208347) is N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide is CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1Br)OCCO3.

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

The InChIKey is MBDBNAFNPZFXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-2-13-9-14-10-18-19(27-8-7-26-18)11-17(14)24-21(13)28-12-20(25)23-16-6-4-3-5-15(16)22/h3-6,9-11H,2,7-8,12H2,1H3,(H,23,25).

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

N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide has a molecular weight of 459.37 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 3208347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).