benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium

C21H26N3OS+ — CID 8541756

About benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium

benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium (PubChem CID 8541756) has the molecular formula C21H26N3OS+ and a molecular weight of 368.53 g/mol. Its IUPAC name is benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium.

Molecular Properties

• Compound Name: benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium
• PubChem CID: 8541756
• Molecular Formula: C21H26N3OS+
• Molecular Weight: 368.53 g/mol
• Exact Mass: 368.18
• IUPAC Name: benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium
• SMILES: CC[NH+](CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)Cc1ccccc1
• InChI: InChI=1S/C21H25N3OS/c1-3-24(13-16-7-5-4-6-8-16)14-20(25)23-21-18(12-22)17-10-9-15(2)11-19(17)26-21/h4-8,15H,3,9-11,13-14H2,1-2H3,(H,23,25)/p+1/t15-/m1/s1
• InChIKey: GGPFYKXMLDGHAJ-OAHLLOKOSA-O
• XLogP: 2.79
• TPSA: 57.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.53
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium?

The IUPAC name of benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium (CID 8541756) is benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium.

What is the SMILES notation for benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium?

The canonical SMILES for benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium is CC[NH+](CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)Cc1ccccc1.

What is the InChIKey of benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium?

The InChIKey is GGPFYKXMLDGHAJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H25N3OS/c1-3-24(13-16-7-5-4-6-8-16)14-20(25)23-21-18(12-22)17-10-9-15(2)11-19(17)26-21/h4-8,15H,3,9-11,13-14H2,1-2H3,(H,23,25)/p+1/t15-/m1/s1.

What are the key properties of benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium?

benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium has a molecular weight of 368.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8541756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).