3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

C32H30N6OS — CID 3187259

About 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3187259) has the molecular formula C32H30N6OS and a molecular weight of 546.70 g/mol. Its IUPAC name is 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 3187259
• Molecular Formula: C32H30N6OS
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.22
• IUPAC Name: 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc(C(c3nnnn3Cc3ccccc3)N(CCc3ccccc3)Cc3cccs3)c(=O)[nH]c2c1
• InChI: InChI=1S/C32H30N6OS/c1-23-14-15-26-20-28(32(39)33-29(26)19-23)30(31-34-35-36-38(31)21-25-11-6-3-7-12-25)37(22-27-13-8-18-40-27)17-16-24-9-4-2-5-10-24/h2-15,18-20,30H,16-17,21-22H2,1H3,(H,33,39)
• InChIKey: DFRVEWLHMQQPCM-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3187259) is 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(C(c3nnnn3Cc3ccccc3)N(CCc3ccccc3)Cc3cccs3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

The InChIKey is DFRVEWLHMQQPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6OS/c1-23-14-15-26-20-28(32(39)33-29(26)19-23)30(31-34-35-36-38(31)21-25-11-6-3-7-12-25)37(22-27-13-8-18-40-27)17-16-24-9-4-2-5-10-24/h2-15,18-20,30H,16-17,21-22H2,1H3,(H,33,39).

What are the key properties of 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?

3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 546.70 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-benzyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3187259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).