ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate

C27H27N3O7S — CID 4844956

About ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 4844956) has the molecular formula C27H27N3O7S and a molecular weight of 537.59 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 4844956
• Molecular Formula: C27H27N3O7S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CNc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)sc(C(C)=O)c1C
• InChI: InChI=1S/C27H27N3O7S/c1-4-35-27(34)23-15(2)24(16(3)31)38-26(23)30-22(32)14-28-19-8-6-5-7-18(19)25(33)29-17-9-10-20-21(13-17)37-12-11-36-20/h5-10,13,28H,4,11-12,14H2,1-3H3,(H,29,33)(H,30,32)
• InChIKey: SUVODWYVSXZOCR-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 4844956) is ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)sc(C(C)=O)c1C.

What is the InChIKey of ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate?

The InChIKey is SUVODWYVSXZOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7S/c1-4-35-27(34)23-15(2)24(16(3)31)38-26(23)30-22(32)14-28-19-8-6-5-7-18(19)25(33)29-17-9-10-20-21(13-17)37-12-11-36-20/h5-10,13,28H,4,11-12,14H2,1-3H3,(H,29,33)(H,30,32).

What are the key properties of ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate?

ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 537.59 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-acetyl-2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)anilino]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4844956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).