[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C21H25N2O5S+ — CID 9055542

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9055542) has the molecular formula C21H25N2O5S+ and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

• Compound Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
• PubChem CID: 9055542
• Molecular Formula: C21H25N2O5S+
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.15
• IUPAC Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
• SMILES: CC(=O)c1cc2c(cc1NC(=O)C[NH+](Cc1cccs1)C[C@@H]1CCCO1)OCO2
• InChI: InChI=1S/C21H24N2O5S/c1-14(24)17-8-19-20(28-13-27-19)9-18(17)22-21(25)12-23(10-15-4-2-6-26-15)11-16-5-3-7-29-16/h3,5,7-9,15H,2,4,6,10-13H2,1H3,(H,22,25)/p+1/t15-/m0/s1
• InChIKey: ZJYWWMQZOHGZRQ-HNNXBMFYSA-O
• XLogP: 1.88
• TPSA: 78.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?

The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 9055542) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?

The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is CC(=O)c1cc2c(cc1NC(=O)C[NH+](Cc1cccs1)C[C@@H]1CCCO1)OCO2.

What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?

The InChIKey is ZJYWWMQZOHGZRQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H24N2O5S/c1-14(24)17-8-19-20(28-13-27-19)9-18(17)22-21(25)12-23(10-15-4-2-6-26-15)11-16-5-3-7-29-16/h3,5,7-9,15H,2,4,6,10-13H2,1H3,(H,22,25)/p+1/t15-/m0/s1.

What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 417.51 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9055542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).