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

C22H14Cl3NO5S2 — CID 159855956

IUPAC6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
SMILESO=C(Cc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)cc1)CS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C22H14Cl3NO5S2/c23-14-3-6-17-13(8-14)9-19(28)26(22(17)29)15-4-1-12(2-5-15)7-16(27)11-33(30,31)20-10-18(24)21(25)32-20/h1-6,8,10H,7,9,11H2
InChIKeyHZGFWOYEEJJTHO-UHFFFAOYSA-N
MW542.85 g/mol
LogP5.02
Rot. Bonds6

About 6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione

6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione (PubChem CID 159855956) has the molecular formula C22H14Cl3NO5S2 and a molecular weight of 542.85 g/mol. Its IUPAC name is 6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
PubChem CID159855956
Molecular FormulaC22H14Cl3NO5S2
Molecular Weight542.85 g/mol
Exact Mass540.94
IUPAC Name6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
SMILESO=C(Cc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)cc1)CS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C22H14Cl3NO5S2/c23-14-3-6-17-13(8-14)9-19(28)26(22(17)29)15-4-1-12(2-5-15)7-16(27)11-33(30,31)20-10-18(24)21(25)32-20/h1-6,8,10H,7,9,11H2
InChIKeyHZGFWOYEEJJTHO-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

2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
CID 157131563
1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
CID 20799264
7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
CID 159676723
7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione
CID 159259073
2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-pyrrolidin-1-yl-4H-isoquinoline-1,3-dione
CID 161215823
2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
CID 159442001
2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione
CID 159051733
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
7-bromo-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione;8-[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;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N'-methyl-1,3-dioxo-4H-isoquinoline-6-carboximidamide
CID 162249944
2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-1,3-dioxo-7-(sulfinoamino)-4H-isoquinoline
CID 161384652
7-bromo-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
CID 161215821
6-chloro-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinazoline-2,4-dione
CID 158113991

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione (CID 159855956) is 6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)cc1)CS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
The InChIKey is HZGFWOYEEJJTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3NO5S2/c23-14-3-6-17-13(8-14)9-19(28)26(22(17)29)15-4-1-12(2-5-15)7-16(27)11-33(30,31)20-10-18(24)21(25)32-20/h1-6,8,10H,7,9,11H2.
What are the key properties of 6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione?
6-chloro-2-[4-[3-(4,5-dichlorothiophen-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 6-chloro-2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 159855956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).