ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H34N4O5S — CID 3588973

About ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3588973) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3588973
• Molecular Formula: C31H34N4O5S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.22
• IUPAC Name: ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)sc2c1CCCC2
• InChI: InChI=1S/C31H34N4O5S/c1-2-40-31(39)27-21-9-3-4-12-24(21)41-28(27)32-25(36)19-34-15-13-33(14-16-34)17-18-35-29(37)22-10-5-7-20-8-6-11-23(26(20)22)30(35)38/h5-8,10-11H,2-4,9,12-19H2,1H3,(H,32,36)
• InChIKey: JZZAGZZEKOHQNT-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3588973) is ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is JZZAGZZEKOHQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5S/c1-2-40-31(39)27-21-9-3-4-12-24(21)41-28(27)32-25(36)19-34-15-13-33(14-16-34)17-18-35-29(37)22-10-5-7-20-8-6-11-23(26(20)22)30(35)38/h5-8,10-11H,2-4,9,12-19H2,1H3,(H,32,36).

What are the key properties of ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 574.70 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3588973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).