1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea

C20H16FN5O5S2 — CID 90977142

IUPAC1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
SMILESCNc1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(=O)cc2c1
InChIInChI=1S/C20H16FN5O5S2/c1-22-12-2-4-14-11(8-12)9-17(27)26(19(14)28)16-6-3-13(10-23-16)24-20(29)25-33(30,31)18-7-5-15(21)32-18/h2-10,22,28H,1H3,(H2,24,25,29)
InChIKeyXDEUZMQSWDRJDD-UHFFFAOYSA-N
MW489.51 g/mol
LogP2.84
Rot. Bonds5

About 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 90977142) has the molecular formula C20H16FN5O5S2 and a molecular weight of 489.51 g/mol. Its IUPAC name is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
PubChem CID90977142
Molecular FormulaC20H16FN5O5S2
Molecular Weight489.51 g/mol
Exact Mass489.06
IUPAC Name1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
SMILESCNc1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(=O)cc2c1
InChIInChI=1S/C20H16FN5O5S2/c1-22-12-2-4-14-11(8-12)9-17(27)26(19(14)28)16-6-3-13(10-23-16)24-20(29)25-33(30,31)18-7-5-15(21)32-18/h2-10,22,28H,1H3,(H2,24,25,29)
InChIKeyXDEUZMQSWDRJDD-UHFFFAOYSA-N
XLogP2.84
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea with MolForge

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Related Compounds

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 91440508
[2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate
CID 91163111
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 88888165
methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
CID 20800248
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 91496905
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 91083029
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 20800025
1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 91095648
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-[4-[1-hydroxy-3-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea
CID 91172686
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-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
CID 20799977

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea (CID 90977142) is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea is CNc1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(=O)cc2c1.
What is the InChIKey of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The InChIKey is XDEUZMQSWDRJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O5S2/c1-22-12-2-4-14-11(8-12)9-17(27)26(19(14)28)16-6-3-13(10-23-16)24-20(29)25-33(30,31)18-7-5-15(21)32-18/h2-10,22,28H,1H3,(H2,24,25,29).
What are the key properties of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 489.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 90977142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).