1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea

C27H28ClN5O4S2 — CID 20799673

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea (PubChem CID 20799673) has the molecular formula C27H28ClN5O4S2 and a molecular weight of 586.14 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
• PubChem CID: 20799673
• Molecular Formula: C27H28ClN5O4S2
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.13
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C27H28ClN5O4S2/c28-24-10-11-25(38-24)39(36,37)31-27(35)30-20-4-7-22(8-5-20)33-16-12-19-18-21(6-9-23(19)26(33)34)29-13-17-32-14-2-1-3-15-32/h4-12,16,18,29H,1-3,13-15,17H2,(H2,30,31,35)
• InChIKey: YICWCJFEFLUILU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 112.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea (CID 20799673) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea is O=C(Nc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea?

The InChIKey is YICWCJFEFLUILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4S2/c28-24-10-11-25(38-24)39(36,37)31-27(35)30-20-4-7-22(8-5-20)33-16-12-19-18-21(6-9-23(19)26(33)34)29-13-17-32-14-2-1-3-15-32/h4-12,16,18,29H,1-3,13-15,17H2,(H2,30,31,35).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea has a molecular weight of 586.14 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 20799673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).