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

C29H32N6OS — CID 1074205

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

3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1074205) has the molecular formula C29H32N6OS and a molecular weight of 512.68 g/mol. Its IUPAC name is 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 1074205
• Molecular Formula: C29H32N6OS
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.24
• IUPAC Name: 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3cccs3)cc2c1
• InChI: InChI=1S/C29H32N6OS/c1-5-20-13-14-25-22(16-20)17-24(28(36)30-25)26(27-31-32-33-35(27)29(2,3)4)34(19-23-12-9-15-37-23)18-21-10-7-6-8-11-21/h6-17,26H,5,18-19H2,1-4H3,(H,30,36)/t26-/m1/s1
• InChIKey: DTVOHRBFXILVNF-AREMUKBSSA-N
• XLogP: 5.69
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 1074205) is 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

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

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

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

The InChIKey is DTVOHRBFXILVNF-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N6OS/c1-5-20-13-14-25-22(16-20)17-24(28(36)30-25)26(27-31-32-33-35(27)29(2,3)4)34(19-23-12-9-15-37-23)18-21-10-7-6-8-11-21/h6-17,26H,5,18-19H2,1-4H3,(H,30,36)/t26-/m1/s1.

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

3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 512.68 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1074205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).