1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea

C23H16ClFN4O6S2 — CID 91121906

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea (PubChem CID 91121906) has the molecular formula C23H16ClFN4O6S2 and a molecular weight of 562.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea
• PubChem CID: 91121906
• Molecular Formula: C23H16ClFN4O6S2
• Molecular Weight: 562.99 g/mol
• Exact Mass: 562.02
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea
• SMILES: O=C(Nc1ccc(-n2c(O)c3ccc(C4=NCCO4)cc3cc2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H16ClFN4O6S2/c24-18-5-6-20(36-18)37(33,34)28-23(32)27-14-2-4-17(16(25)11-14)29-19(30)10-13-9-12(21-26-7-8-35-21)1-3-15(13)22(29)31/h1-6,9-11,31H,7-8H2,(H2,27,28,32)
• InChIKey: ONPDPDDRYWRLLQ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 139.09 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	562.99
LogP ≤ 5	3.84
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-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea (CID 91121906) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea is O=C(Nc1ccc(-n2c(O)c3ccc(C4=NCCO4)cc3cc2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is ONPDPDDRYWRLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O6S2/c24-18-5-6-20(36-18)37(33,34)28-23(32)27-14-2-4-17(16(25)11-14)29-19(30)10-13-9-12(21-26-7-8-35-21)1-3-15(13)22(29)31/h1-6,9-11,31H,7-8H2,(H2,27,28,32).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea has a molecular weight of 562.99 g/mol, XLogP of 3.84, 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-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea is sourced from PubChem (CID 91121906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).