1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea

C24H20ClN5O5S2 — CID 90882185

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea (PubChem CID 90882185) has the molecular formula C24H20ClN5O5S2 and a molecular weight of 558.04 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea
• PubChem CID: 90882185
• Molecular Formula: C24H20ClN5O5S2
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.06
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea
• SMILES: CN1CCN=C1c1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)cc2c1
• InChI: InChI=1S/C24H20ClN5O5S2/c1-29-11-10-26-22(29)14-2-7-18-15(12-14)13-20(31)30(23(18)32)17-5-3-16(4-6-17)27-24(33)28-37(34,35)21-9-8-19(25)36-21/h2-9,12-13,32H,10-11H2,1H3,(H2,27,28,33)
• InChIKey: JDNLAPNXPIELNJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 133.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea (CID 90882185) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea is CN1CCN=C1c1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)cc2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea?

The InChIKey is JDNLAPNXPIELNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O5S2/c1-29-11-10-26-22(29)14-2-7-18-15(12-14)13-20(31)30(23(18)32)17-5-3-16(4-6-17)27-24(33)28-37(34,35)21-9-8-19(25)36-21/h2-9,12-13,32H,10-11H2,1H3,(H2,27,28,33).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea has a molecular weight of 558.04 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 90882185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).