1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea

C22H15FN4O3S3 — CID 142210684

IUPAC1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea
SMILESO=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)c(F)c1)NS(=O)C1=CCC=CS1
InChIInChI=1S/C22H15FN4O3S3/c23-16-10-14(25-22(29)26-33(30)20-3-1-2-8-31-20)4-5-18(16)27-7-6-13-9-17-19(32-12-24-17)11-15(13)21(27)28/h2-12H,1H2,(H2,25,26,29)
InChIKeyNTOIMNUMBDWCAR-UHFFFAOYSA-N
MW498.59 g/mol
LogP5.02
Rot. Bonds4

About 1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea

1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea (PubChem CID 142210684) has the molecular formula C22H15FN4O3S3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea
PubChem CID142210684
Molecular FormulaC22H15FN4O3S3
Molecular Weight498.59 g/mol
Exact Mass498.03
IUPAC Name1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea
SMILESO=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)c(F)c1)NS(=O)C1=CCC=CS1
InChIInChI=1S/C22H15FN4O3S3/c23-16-10-14(25-22(29)26-33(30)20-3-1-2-8-31-20)4-5-18(16)27-7-6-13-9-17-19(32-12-24-17)11-15(13)21(27)28/h2-12H,1H2,(H2,25,26,29)
InChIKeyNTOIMNUMBDWCAR-UHFFFAOYSA-N
XLogP5.02
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea
CID 159280979
1-[(3-chloro-2H-thiopyran-6-yl)sulfinyl]-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-methylphenyl]urea
CID 143031720
N-[2-(dimethylamino)ethyl]-2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;methyl 2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
CID 160564109
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-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea
CID 67966292
1-[4-(7-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799313
1-[(2-chloro-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[3-fluoro-4-(6-methylsulfonyl-4-oxoquinazolin-3-yl)phenyl]urea
CID 89135789
1-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]-3-[1-[(Z)-prop-1-enyl]sulfanylethenylsulfanyl]urea
CID 142210827
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-cyclopentyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]urea
CID 21027639
N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-5-carboxamide
CID 131934820
N-(1,3-benzothiazol-5-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 131938230
1-(1,3-benzothiazol-5-yl)-3-(5-cyclobutyl-1,3-thiazol-2-yl)urea
CID 22731379

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea?
The IUPAC name of 1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea (CID 142210684) is 1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea.
What is the SMILES notation for 1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea?
The canonical SMILES for 1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea is O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)c(F)c1)NS(=O)C1=CCC=CS1.
What is the InChIKey of 1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea?
The InChIKey is NTOIMNUMBDWCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O3S3/c23-16-10-14(25-22(29)26-33(30)20-3-1-2-8-31-20)4-5-18(16)27-7-6-13-9-17-19(32-12-24-17)11-15(13)21(27)28/h2-12H,1H2,(H2,25,26,29).
What are the key properties of 1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea?
1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea has a molecular weight of 498.59 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea is sourced from PubChem (CID 142210684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).