3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

C28H30N6O3S — CID 3187820

About 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 3187820) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 3187820
• Molecular Formula: C28H30N6O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N(Cc3ccccc3)Cc3cccs3)cc2c1
• InChI: InChI=1S/C28H30N6O3S/c1-3-37-22-11-12-25-21(16-22)17-24(28(35)29-25)26(27-30-31-32-34(27)13-14-36-2)33(19-23-10-7-15-38-23)18-20-8-5-4-6-9-20/h4-12,15-17,26H,3,13-14,18-19H2,1-2H3,(H,29,35)
• InChIKey: DGGGJRLYNMPZRE-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (CID 3187820) is 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N(Cc3ccccc3)Cc3cccs3)cc2c1.

What is the InChIKey of 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

The InChIKey is DGGGJRLYNMPZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-3-37-22-11-12-25-21(16-22)17-24(28(35)29-25)26(27-30-31-32-34(27)13-14-36-2)33(19-23-10-7-15-38-23)18-20-8-5-4-6-9-20/h4-12,15-17,26H,3,13-14,18-19H2,1-2H3,(H,29,35).

What are the key properties of 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 530.65 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3187820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).