4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate

C28H31N3O7S2 — CID 4852240

About 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 4852240) has the molecular formula C28H31N3O7S2 and a molecular weight of 585.70 g/mol. Its IUPAC name is 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 4852240
• Molecular Formula: C28H31N3O7S2
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.16
• IUPAC Name: 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C28H31N3O7S2/c1-4-16-38-28(34)25-19(3)24(27(33)37-5-2)26(39-25)29-23(32)18-30-12-14-31(15-13-30)40(35,36)22-11-10-20-8-6-7-9-21(20)17-22/h4,6-11,17H,1,5,12-16,18H2,2-3H3,(H,29,32)
• InChIKey: BURGFJDKMSNNMH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate (CID 4852240) is 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate is C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C(=O)OCC)c1C.

What is the InChIKey of 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is BURGFJDKMSNNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7S2/c1-4-16-38-28(34)25-19(3)24(27(33)37-5-2)26(39-25)29-23(32)18-30-12-14-31(15-13-30)40(35,36)22-11-10-20-8-6-7-9-21(20)17-22/h4,6-11,17H,1,5,12-16,18H2,2-3H3,(H,29,32).

What are the key properties of 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?

4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 585.70 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4852240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).