[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate

C21H16N2O8S — CID 31219335

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate (PubChem CID 31219335) has the molecular formula C21H16N2O8S and a molecular weight of 456.43 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
• PubChem CID: 31219335
• Molecular Formula: C21H16N2O8S
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.06
• IUPAC Name: [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
• SMILES: CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc(NC(=O)c3ccco3)s1)OCO2
• InChI: InChI=1S/C21H16N2O8S/c1-11(24)12-7-15-16(31-10-30-15)8-13(12)22-18(25)9-29-21(27)17-4-5-19(32-17)23-20(26)14-3-2-6-28-14/h2-8H,9-10H2,1H3,(H,22,25)(H,23,26)
• InChIKey: IWWLRSLPTSIBPM-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 133.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?

The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate (CID 31219335) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate.

What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?

The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc(NC(=O)c3ccco3)s1)OCO2.

What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?

The InChIKey is IWWLRSLPTSIBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O8S/c1-11(24)12-7-15-16(31-10-30-15)8-13(12)22-18(25)9-29-21(27)17-4-5-19(32-17)23-20(26)14-3-2-6-28-14/h2-8H,9-10H2,1H3,(H,22,25)(H,23,26).

What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate has a molecular weight of 456.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 31219335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).