1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

C21H17FN4O5S2 — CID 91095648

IUPAC1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
SMILESCNc1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)cc2c1
InChIInChI=1S/C21H17FN4O5S2/c1-23-13-4-6-15-12(9-13)10-18(27)26(20(15)28)17-7-5-14(11-16(17)22)24-21(29)25-33(30,31)19-3-2-8-32-19/h2-11,23,28H,1H3,(H2,24,25,29)
InChIKeyCCJOGTBEIOMFLU-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.45
Rot. Bonds5

About 1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 91095648) has the molecular formula C21H17FN4O5S2 and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

Compound Name1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
PubChem CID91095648
Molecular FormulaC21H17FN4O5S2
Molecular Weight488.52 g/mol
Exact Mass488.06
IUPAC Name1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
SMILESCNc1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)cc2c1
InChIInChI=1S/C21H17FN4O5S2/c1-23-13-4-6-15-12(9-13)10-18(27)26(20(15)28)17-7-5-14(11-16(17)22)24-21(29)25-33(30,31)19-3-2-8-32-19/h2-11,23,28H,1H3,(H2,24,25,29)
InChIKeyCCJOGTBEIOMFLU-UHFFFAOYSA-N
XLogP3.45
TPSA129.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea with MolForge

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Related Compounds

1-[4-[6-[2-(dimethylamino)ethylamino]-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
CID 90887185
1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 90956328
1-[3-fluoro-4-[1-hydroxy-3-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 90754253
1-[3-fluoro-4-[1-hydroxy-6-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 91030722
1-[3-fluoro-4-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea
CID 91483834
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea
CID 90932142
1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 91062833
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 90977142
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-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-hydroxy-3-oxoisoquinolin-2-yl]-3-fluorophenyl]urea
CID 91121906
1-[3-chloro-4-[6-(ethylamino)-1-hydroxy-3-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 91558699
1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
CID 20799297

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The IUPAC name of 1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (CID 91095648) is 1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.
What is the SMILES notation for 1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The canonical SMILES for 1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is CNc1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)cc2c1.
What is the InChIKey of 1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The InChIKey is CCJOGTBEIOMFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O5S2/c1-23-13-4-6-15-12(9-13)10-18(27)26(20(15)28)17-7-5-14(11-16(17)22)24-21(29)25-33(30,31)19-3-2-8-32-19/h2-11,23,28H,1H3,(H2,24,25,29).
What are the key properties of 1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 488.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 91095648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).