[9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate

C21H19FN2O6S3 — CID 118194201

About [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate

[9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate (PubChem CID 118194201) has the molecular formula C21H19FN2O6S3 and a molecular weight of 510.59 g/mol. Its IUPAC name is [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate.

Molecular Properties

• Compound Name: [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate
• PubChem CID: 118194201
• Molecular Formula: C21H19FN2O6S3
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.04
• IUPAC Name: [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate
• SMILES: CS(=O)(=O)NC(F)Cc1cccc(-c2c(OS(C)(=O)=O)ccc3[nH]c(=O)c4sccc4c23)c1
• InChI: InChI=1S/C21H19FN2O6S3/c1-32(26,27)24-17(22)11-12-4-3-5-13(10-12)18-16(30-33(2,28)29)7-6-15-19(18)14-8-9-31-20(14)21(25)23-15/h3-10,17,24H,11H2,1-2H3,(H,23,25)
• InChIKey: VDCCFNYAQSPYJF-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 122.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate?

The IUPAC name of [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate (CID 118194201) is [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate.

What is the SMILES notation for [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate?

The canonical SMILES for [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate is CS(=O)(=O)NC(F)Cc1cccc(-c2c(OS(C)(=O)=O)ccc3[nH]c(=O)c4sccc4c23)c1.

What is the InChIKey of [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate?

The InChIKey is VDCCFNYAQSPYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6S3/c1-32(26,27)24-17(22)11-12-4-3-5-13(10-12)18-16(30-33(2,28)29)7-6-15-19(18)14-8-9-31-20(14)21(25)23-15/h3-10,17,24H,11H2,1-2H3,(H,23,25).

What are the key properties of [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate?

[9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate has a molecular weight of 510.59 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[3-[2-fluoro-2-(methanesulfonamido)ethyl]phenyl]-4-oxo-5H-thieno[2,3-c]quinolin-8-yl] methanesulfonate is sourced from PubChem (CID 118194201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).