N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide

C20H24N2O5S2 — CID 40855268

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 40855268) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 40855268
• Molecular Formula: C20H24N2O5S2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.11
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CN(CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H24N2O5S2/c1-21(16-6-10-29(24,25)14-16)13-20(23)22(12-17-3-2-9-28-17)15-4-5-18-19(11-15)27-8-7-26-18/h2-5,9,11,16H,6-8,10,12-14H2,1H3/t16-/m1/s1
• InChIKey: GIHMAPHERUYSEZ-MRXNPFEDSA-N
• XLogP: 2.17
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 40855268) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide is CN(CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is GIHMAPHERUYSEZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-21(16-6-10-29(24,25)14-16)13-20(23)22(12-17-3-2-9-28-17)15-4-5-18-19(11-15)27-8-7-26-18/h2-5,9,11,16H,6-8,10,12-14H2,1H3/t16-/m1/s1.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 436.56 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 40855268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).