1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

C27H28FN5O5S2 — CID 90754253

About 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 90754253) has the molecular formula C27H28FN5O5S2 and a molecular weight of 585.68 g/mol. Its IUPAC name is 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
• PubChem CID: 90754253
• Molecular Formula: C27H28FN5O5S2
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.15
• IUPAC Name: 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
• SMILES: O=C(Nc1ccc(-n2c(O)c3ccc(NCCN4CCCCC4)cc3cc2=O)c(F)c1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C27H28FN5O5S2/c28-22-17-20(30-27(36)31-40(37,38)25-5-4-14-39-25)7-9-23(22)33-24(34)16-18-15-19(6-8-21(18)26(33)35)29-10-13-32-11-2-1-3-12-32/h4-9,14-17,29,35H,1-3,10-13H2,(H2,30,31,36)
• InChIKey: PZUXKYGREFWNEM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 132.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The IUPAC name of 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (CID 90754253) is 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.

What is the SMILES notation for 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The canonical SMILES for 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is O=C(Nc1ccc(-n2c(O)c3ccc(NCCN4CCCCC4)cc3cc2=O)c(F)c1)NS(=O)(=O)c1cccs1.

What is the InChIKey of 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The InChIKey is PZUXKYGREFWNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5S2/c28-22-17-20(30-27(36)31-40(37,38)25-5-4-14-39-25)7-9-23(22)33-24(34)16-18-15-19(6-8-21(18)26(33)35)29-10-13-32-11-2-1-3-12-32/h4-9,14-17,29,35H,1-3,10-13H2,(H2,30,31,36).

What are the key properties of 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 585.68 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 90754253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).