2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline

C22H17FN2O7S3 — CID 161384652

IUPAC2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline
SMILESO=C(Cc1ccc(N2C(=O)Cc3ccc(NS(=O)O)cc3C2=O)c(F)c1)CS(=O)(=O)c1cccs1
InChIInChI=1S/C22H17FN2O7S3/c23-18-9-13(8-16(26)12-35(31,32)21-2-1-7-33-21)3-6-19(18)25-20(27)10-14-4-5-15(24-34(29)30)11-17(14)22(25)28/h1-7,9,11,24H,8,10,12H2,(H,29,30)
InChIKeyVSXHHDIZXAJUFZ-UHFFFAOYSA-N
MW536.58 g/mol
LogP2.75
Rot. Bonds8

About 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline

2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline (PubChem CID 161384652) has the molecular formula C22H17FN2O7S3 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline
PubChem CID161384652
Molecular FormulaC22H17FN2O7S3
Molecular Weight536.58 g/mol
Exact Mass536.02
IUPAC Name2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline
SMILESO=C(Cc1ccc(N2C(=O)Cc3ccc(NS(=O)O)cc3C2=O)c(F)c1)CS(=O)(=O)c1cccs1
InChIInChI=1S/C22H17FN2O7S3/c23-18-9-13(8-16(26)12-35(31,32)21-2-1-7-33-21)3-6-19(18)25-20(27)10-14-4-5-15(24-34(29)30)11-17(14)22(25)28/h1-7,9,11,24H,8,10,12H2,(H,29,30)
InChIKeyVSXHHDIZXAJUFZ-UHFFFAOYSA-N
XLogP2.75
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline with MolForge

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Related Compounds

2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
CID 158401125
7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
CID 159676723
6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
CID 158401122
2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
CID 159442001
1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
CID 67966543
1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
CID 20799297
7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione
CID 159259073
6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
CID 159855956
7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
CID 161215821
8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione
CID 159259075
2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
CID 157131563
2-(2-fluoro-4-hydroxyphenyl)-4H-isoquinoline-1,3-dione
CID 64788256

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline?
The IUPAC name of 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline (CID 161384652) is 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline.
What is the SMILES notation for 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline?
The canonical SMILES for 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline is O=C(Cc1ccc(N2C(=O)Cc3ccc(NS(=O)O)cc3C2=O)c(F)c1)CS(=O)(=O)c1cccs1.
What is the InChIKey of 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline?
The InChIKey is VSXHHDIZXAJUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O7S3/c23-18-9-13(8-16(26)12-35(31,32)21-2-1-7-33-21)3-6-19(18)25-20(27)10-14-4-5-15(24-34(29)30)11-17(14)22(25)28/h1-7,9,11,24H,8,10,12H2,(H,29,30).
What are the key properties of 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline?
2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline has a molecular weight of 536.58 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline is sourced from PubChem (CID 161384652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).