7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione

C22H14Cl3NO5S2 — CID 159676723

IUPAC7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
SMILESO=C(Cc1ccc(N2C(=O)Cc3ccc(Cl)cc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H14Cl3NO5S2/c23-14-3-2-13-9-20(28)26(22(29)16(13)10-14)18-4-1-12(8-17(18)24)7-15(27)11-33(30,31)21-6-5-19(25)32-21/h1-6,8,10H,7,9,11H2
InChIKeyBFRJNUVHEKUCPM-UHFFFAOYSA-N
MW542.85 g/mol
LogP5.02
Rot. Bonds6

About 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione

7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione (PubChem CID 159676723) has the molecular formula C22H14Cl3NO5S2 and a molecular weight of 542.85 g/mol. Its IUPAC name is 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
PubChem CID159676723
Molecular FormulaC22H14Cl3NO5S2
Molecular Weight542.85 g/mol
Exact Mass540.94
IUPAC Name7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
SMILESO=C(Cc1ccc(N2C(=O)Cc3ccc(Cl)cc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H14Cl3NO5S2/c23-14-3-2-13-9-20(28)26(22(29)16(13)10-14)18-4-1-12(8-17(18)24)7-15(27)11-33(30,31)21-6-5-19(25)32-21/h1-6,8,10H,7,9,11H2
InChIKeyBFRJNUVHEKUCPM-UHFFFAOYSA-N
XLogP5.02
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione
CID 159259073
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-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
CID 159442001
6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
CID 159855956
2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline
CID 161384652
6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one
CID 159930568
7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
CID 161215821
2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylindol-3-one
CID 159938515
1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799070
2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one
CID 159546243
2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione
CID 159051733
2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
CID 158401125

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione (CID 159676723) is 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3ccc(Cl)cc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
The InChIKey is BFRJNUVHEKUCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3NO5S2/c23-14-3-2-13-9-20(28)26(22(29)16(13)10-14)18-4-1-12(8-17(18)24)7-15(27)11-33(30,31)21-6-5-19(25)32-21/h1-6,8,10H,7,9,11H2.
What are the key properties of 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione has a molecular weight of 542.85 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 159676723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).