5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide

C22H18FN5O5S2 — CID 58998445

IUPAC5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C(N)=O)s4)cc3)c(=O)c2cc1F
InChIInChI=1S/C22H18FN5O5S2/c1-25-17-10-12-8-9-28(21(30)15(12)11-16(17)23)14-4-2-13(3-5-14)26-22(31)27-35(32,33)19-7-6-18(34-19)20(24)29/h2-11,25H,1H3,(H2,24,29)(H2,26,27,31)
InChIKeyJPXPOFMJIXPKOI-UHFFFAOYSA-N
MW515.55 g/mol
LogP2.84
Rot. Bonds6

About 5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide

5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide (PubChem CID 58998445) has the molecular formula C22H18FN5O5S2 and a molecular weight of 515.55 g/mol. Its IUPAC name is 5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
PubChem CID58998445
Molecular FormulaC22H18FN5O5S2
Molecular Weight515.55 g/mol
Exact Mass515.07
IUPAC Name5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C(N)=O)s4)cc3)c(=O)c2cc1F
InChIInChI=1S/C22H18FN5O5S2/c1-25-17-10-12-8-9-28(21(30)15(12)11-16(17)23)14-4-2-13(3-5-14)26-22(31)27-35(32,33)19-7-6-18(34-19)20(24)29/h2-11,25H,1H3,(H2,24,29)(H2,26,27,31)
InChIKeyJPXPOFMJIXPKOI-UHFFFAOYSA-N
XLogP2.84
TPSA152.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide with MolForge

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Related Compounds

5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
CID 141225924
1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea
CID 58998452
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea
CID 58998410
1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
CID 11341810
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea
CID 58998494
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-3-iodo-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
CID 69204458
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
CID 11489278
1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea
CID 71072410
sodium;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride
CID 174550376
1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
CID 20800177
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
CID 20799673
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea
CID 67966292

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide (CID 58998445) is 5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide is CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C(N)=O)s4)cc3)c(=O)c2cc1F.
What is the InChIKey of 5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide?
The InChIKey is JPXPOFMJIXPKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O5S2/c1-25-17-10-12-8-9-28(21(30)15(12)11-16(17)23)14-4-2-13(3-5-14)26-22(31)27-35(32,33)19-7-6-18(34-19)20(24)29/h2-11,25H,1H3,(H2,24,29)(H2,26,27,31).
What are the key properties of 5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide?
5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide is sourced from PubChem (CID 58998445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).