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

C30H34N6OS — CID 3187165

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

3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 3187165) has the molecular formula C30H34N6OS and a molecular weight of 526.71 g/mol. Its IUPAC name is 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 3187165
• Molecular Formula: C30H34N6OS
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.25
• IUPAC Name: 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)CC)N(Cc3ccccc3)Cc3cccs3)cc2c1
• InChI: InChI=1S/C30H34N6OS/c1-5-21-14-15-26-23(17-21)18-25(29(37)31-26)27(28-32-33-34-36(28)30(3,4)6-2)35(20-24-13-10-16-38-24)19-22-11-8-7-9-12-22/h7-18,27H,5-6,19-20H2,1-4H3,(H,31,37)
• InChIKey: HNHLTSXBZQWLSW-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 3187165) is 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)CC)N(Cc3ccccc3)Cc3cccs3)cc2c1.

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

The InChIKey is HNHLTSXBZQWLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6OS/c1-5-21-14-15-26-23(17-21)18-25(29(37)31-26)27(28-32-33-34-36(28)30(3,4)6-2)35(20-24-13-10-16-38-24)19-22-11-8-7-9-12-22/h7-18,27H,5-6,19-20H2,1-4H3,(H,31,37).

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

3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 526.71 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).