ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate

C22H22N6O5S — CID 3200378

About ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate

ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate (PubChem CID 3200378) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate
• PubChem CID: 3200378
• Molecular Formula: C22H22N6O5S
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.14
• IUPAC Name: ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C22H22N6O5S/c1-2-31-21(29)12-28-20(24-25-26-28)11-27(10-16-4-3-5-34-16)9-15-6-14-7-18-19(33-13-32-18)8-17(14)23-22(15)30/h3-8H,2,9-13H2,1H3,(H,23,30)
• InChIKey: JIBJXOWXJKWITF-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 124.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate (CID 3200378) is ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

What is the InChIKey of ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?

The InChIKey is JIBJXOWXJKWITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-2-31-21(29)12-28-20(24-25-26-28)11-27(10-16-4-3-5-34-16)9-15-6-14-7-18-19(33-13-32-18)8-17(14)23-22(15)30/h3-8H,2,9-13H2,1H3,(H,23,30).

What are the key properties of ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?

ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate has a molecular weight of 482.52 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 3200378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).