1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C22H18Cl2N4O5S2 — CID 91558699

About 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 91558699) has the molecular formula C22H18Cl2N4O5S2 and a molecular weight of 553.45 g/mol. Its IUPAC name is 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• PubChem CID: 91558699
• Molecular Formula: C22H18Cl2N4O5S2
• Molecular Weight: 553.45 g/mol
• Exact Mass: 552.01
• IUPAC Name: 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• SMILES: CCNc1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)cc2c1
• InChI: InChI=1S/C22H18Cl2N4O5S2/c1-2-25-13-3-5-15-12(9-13)10-19(29)28(21(15)30)17-6-4-14(11-16(17)23)26-22(31)27-35(32,33)20-8-7-18(24)34-20/h3-11,25,30H,2H2,1H3,(H2,26,27,31)
• InChIKey: UEDILQRAGIPUCY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 129.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 91558699) is 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is CCNc1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)cc2c1.

What is the InChIKey of 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The InChIKey is UEDILQRAGIPUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O5S2/c1-2-25-13-3-5-15-12(9-13)10-19(29)28(21(15)30)17-6-4-14(11-16(17)23)26-22(31)27-35(32,33)20-8-7-18(24)34-20/h3-11,25,30H,2H2,1H3,(H2,26,27,31).

What are the key properties of 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 553.45 g/mol, XLogP of 5.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 91558699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).