[2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C28H20BrNO5S — CID 6247599

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 6247599) has the molecular formula C28H20BrNO5S and a molecular weight of 562.44 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 6247599
• Molecular Formula: C28H20BrNO5S
• Molecular Weight: 562.44 g/mol
• Exact Mass: 561.02
• IUPAC Name: [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2)c1ccc(Br)s1
• InChI: InChI=1S/C28H20BrNO5S/c29-25-11-10-24(36-25)21(31)14-33-28(32)26-18-5-1-2-7-20(18)30-27-17(4-3-6-19(26)27)12-16-8-9-22-23(13-16)35-15-34-22/h1-2,5,7-13H,3-4,6,14-15H2/b17-12+
• InChIKey: NVGAJSCPPZXVJJ-SFQUDFHCSA-N
• XLogP: 6.70
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 6247599) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CCC2)c1ccc(Br)s1.

What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is NVGAJSCPPZXVJJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H20BrNO5S/c29-25-11-10-24(36-25)21(31)14-33-28(32)26-18-5-1-2-7-20(18)30-27-17(4-3-6-19(26)27)12-16-8-9-22-23(13-16)35-15-34-22/h1-2,5,7-13H,3-4,6,14-15H2/b17-12+.

What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 562.44 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 6247599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).