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

C21H16FN5O5S2 — CID 141225924

IUPAC5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(N)c(F)cc4c3=O)cc2)s1
InChIInChI=1S/C21H16FN5O5S2/c22-15-10-14-11(9-16(15)23)7-8-27(20(14)29)13-3-1-12(2-4-13)25-21(30)26-34(31,32)18-6-5-17(33-18)19(24)28/h1-10H,23H2,(H2,24,28)(H2,25,26,30)
InChIKeyVSOGEOMKCMAXJD-UHFFFAOYSA-N
MW501.52 g/mol
LogP2.38
Rot. Bonds5

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

5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide (PubChem CID 141225924) has the molecular formula C21H16FN5O5S2 and a molecular weight of 501.52 g/mol. Its IUPAC name is 5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
PubChem CID141225924
Molecular FormulaC21H16FN5O5S2
Molecular Weight501.52 g/mol
Exact Mass501.06
IUPAC Name5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(N)c(F)cc4c3=O)cc2)s1
InChIInChI=1S/C21H16FN5O5S2/c22-15-10-14-11(9-16(15)23)7-8-27(20(14)29)13-3-1-12(2-4-13)25-21(30)26-34(31,32)18-6-5-17(33-18)19(24)28/h1-10H,23H2,(H2,24,28)(H2,25,26,30)
InChIKeyVSOGEOMKCMAXJD-UHFFFAOYSA-N
XLogP2.38
TPSA166.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
CID 58998445
1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea
CID 58998452
1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea
CID 71072410
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-(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
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-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
CID 10186251
1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 20799530
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-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
CID 11341810

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide (CID 141225924) is 5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide is NC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(N)c(F)cc4c3=O)cc2)s1.
What is the InChIKey of 5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide?
The InChIKey is VSOGEOMKCMAXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O5S2/c22-15-10-14-11(9-16(15)23)7-8-27(20(14)29)13-3-1-12(2-4-13)25-21(30)26-34(31,32)18-6-5-17(33-18)19(24)28/h1-10H,23H2,(H2,24,28)(H2,25,26,30).
What are the key properties of 5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide?
5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide is sourced from PubChem (CID 141225924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).