[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate

C21H23ClFN3O5S2 — CID 87827556

About [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate

[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate (PubChem CID 87827556) has the molecular formula C21H23ClFN3O5S2 and a molecular weight of 516.02 g/mol. Its IUPAC name is [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate.

Molecular Properties

• Compound Name: [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate
• PubChem CID: 87827556
• Molecular Formula: C21H23ClFN3O5S2
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.08
• IUPAC Name: [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate
• SMILES: CC(c1ccc(N2CCC(N(OC=O)S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
• InChI: InChI=1S/C21H23ClFN3O5S2/c1-14(24(2)3)15-4-6-18(17(23)12-15)25-10-8-19(21(25)28)26(31-13-27)33(29,30)11-9-16-5-7-20(22)32-16/h4-7,9,11-14,19H,8,10H2,1-3H3/b11-9+
• InChIKey: GJDAYHMUYCIRMI-PKNBQFBNSA-N
• XLogP: 3.66
• TPSA: 87.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate?

The IUPAC name of [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate (CID 87827556) is [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate.

What is the SMILES notation for [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate?

The canonical SMILES for [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate is CC(c1ccc(N2CCC(N(OC=O)S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C.

What is the InChIKey of [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate?

The InChIKey is GJDAYHMUYCIRMI-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H23ClFN3O5S2/c1-14(24(2)3)15-4-6-18(17(23)12-15)25-10-8-19(21(25)28)26(31-13-27)33(29,30)11-9-16-5-7-20(22)32-16/h4-7,9,11-14,19H,8,10H2,1-3H3/b11-9+.

What are the key properties of [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate?

[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate has a molecular weight of 516.02 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]amino] formate is sourced from PubChem (CID 87827556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).