1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C20H12Cl2FN3O5S2 — CID 91062833

IUPAC1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2c(O)c3cc(Cl)ccc3cc2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H12Cl2FN3O5S2/c21-11-2-1-10-7-17(27)26(19(28)13(10)8-11)15-4-3-12(9-14(15)23)24-20(29)25-33(30,31)18-6-5-16(22)32-18/h1-9,28H,(H2,24,25,29)
InChIKeyMIEQLSUUHFELKF-UHFFFAOYSA-N
MW528.37 g/mol
LogP4.71
Rot. Bonds4

About 1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 91062833) has the molecular formula C20H12Cl2FN3O5S2 and a molecular weight of 528.37 g/mol. Its IUPAC name is 1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID91062833
Molecular FormulaC20H12Cl2FN3O5S2
Molecular Weight528.37 g/mol
Exact Mass526.96
IUPAC Name1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2c(O)c3cc(Cl)ccc3cc2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H12Cl2FN3O5S2/c21-11-2-1-10-7-17(27)26(19(28)13(10)8-11)15-4-3-12(9-14(15)23)24-20(29)25-33(30,31)18-6-5-16(22)32-18/h1-9,28H,(H2,24,25,29)
InChIKeyMIEQLSUUHFELKF-UHFFFAOYSA-N
XLogP4.71
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.37
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea with MolForge

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
CID 90974491
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea
CID 91558100
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea
CID 90932142
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
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-hydroxy-8-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea
CID 91404520
1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 91558699
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-methylsulfanyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea
CID 20799623
1-[4-(7-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799313
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea
CID 67966292
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-fluorophenyl]urea
CID 20799807
1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 91095648
1-[4-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799269

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 91062833) is 1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(-n2c(O)c3cc(Cl)ccc3cc2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is MIEQLSUUHFELKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FN3O5S2/c21-11-2-1-10-7-17(27)26(19(28)13(10)8-11)15-4-3-12(9-14(15)23)24-20(29)25-33(30,31)18-6-5-16(22)32-18/h1-9,28H,(H2,24,25,29).
What are the key properties of 1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 528.37 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 91062833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).