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

C22H18FN5O5S2 — CID 90956328

IUPAC1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
SMILESC/N=C(\N)c1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)cc2c1
InChIInChI=1S/C22H18FN5O5S2/c1-25-20(24)12-4-6-15-13(9-12)10-18(29)28(21(15)30)17-7-5-14(11-16(17)23)26-22(31)27-35(32,33)19-3-2-8-34-19/h2-11,30H,1H3,(H2,24,25)(H2,26,27,31)
InChIKeyYCXGWPDQWPCYEJ-UHFFFAOYSA-N
MW515.55 g/mol
LogP2.74
Rot. Bonds5

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

1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 90956328) has the molecular formula C22H18FN5O5S2 and a molecular weight of 515.55 g/mol. Its IUPAC name is 1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

Compound Name1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
PubChem CID90956328
Molecular FormulaC22H18FN5O5S2
Molecular Weight515.55 g/mol
Exact Mass515.07
IUPAC Name1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
SMILESC/N=C(\N)c1ccc2c(O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)cc2c1
InChIInChI=1S/C22H18FN5O5S2/c1-25-20(24)12-4-6-15-13(9-12)10-18(29)28(21(15)30)17-7-5-14(11-16(17)23)26-22(31)27-35(32,33)19-3-2-8-34-19/h2-11,30H,1H3,(H2,24,25)(H2,26,27,31)
InChIKeyYCXGWPDQWPCYEJ-UHFFFAOYSA-N
XLogP2.74
TPSA155.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 91095648
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-(1-methyl-4,5-dihydroimidazol-2-yl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
CID 91030722
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-(5-hydroxy-7-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea
CID 91483834
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 91440508
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-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-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
CID 90974491
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-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
CID 67966543

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The IUPAC name of 1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (CID 90956328) is 1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.
What is the SMILES notation for 1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The canonical SMILES for 1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is C/N=C(\N)c1ccc2c(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-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
The InChIKey is YCXGWPDQWPCYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O5S2/c1-25-20(24)12-4-6-15-13(9-12)10-18(29)28(21(15)30)17-7-5-14(11-16(17)23)26-22(31)27-35(32,33)19-3-2-8-34-19/h2-11,30H,1H3,(H2,24,25)(H2,26,27,31).
What are the key properties of 1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?
1-[3-fluoro-4-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 515.55 g/mol, XLogP of 2.74, 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-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 90956328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).