1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium

C21H27N2O5S+ — CID 8748488

About 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium

1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium (PubChem CID 8748488) has the molecular formula C21H27N2O5S+ and a molecular weight of 419.52 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
• PubChem CID: 8748488
• Molecular Formula: C21H27N2O5S+
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.16
• IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
• SMILES: CCOC(=O)c1cc(C(C)C)sc1NC(=O)C[NH+](C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N2O5S/c1-5-26-21(25)15-9-18(13(2)3)29-20(15)22-19(24)11-23(4)10-14-6-7-16-17(8-14)28-12-27-16/h6-9,13H,5,10-12H2,1-4H3,(H,22,24)/p+1
• InChIKey: WJWSBGNTPXRAAA-UHFFFAOYSA-O
• XLogP: 2.43
• 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	419.52
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?

The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium (CID 8748488) is 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium.

What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?

The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium is CCOC(=O)c1cc(C(C)C)sc1NC(=O)C[NH+](C)Cc1ccc2c(c1)OCO2.

What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?

The InChIKey is WJWSBGNTPXRAAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O5S/c1-5-26-21(25)15-9-18(13(2)3)29-20(15)22-19(24)11-23(4)10-14-6-7-16-17(8-14)28-12-27-16/h6-9,13H,5,10-12H2,1-4H3,(H,22,24)/p+1.

What are the key properties of 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?

1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium has a molecular weight of 419.52 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-ylmethyl-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8748488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).