2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one

C29H21Cl2NO4S2 — CID 159546243

IUPAC2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one
SMILESCc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cc(-c3ccccc3)c2c1
InChIInChI=1S/C29H21Cl2NO4S2/c1-18-7-9-22-23(13-18)24(20-5-3-2-4-6-20)16-32(29(22)34)26-10-8-19(15-25(26)30)14-21(33)17-38(35,36)28-12-11-27(31)37-28/h2-13,15-16H,14,17H2,1H3
InChIKeyFDLUOKJCDDIDCZ-UHFFFAOYSA-N
MW582.53 g/mol
LogP6.92
Rot. Bonds7

About 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one

2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one (PubChem CID 159546243) has the molecular formula C29H21Cl2NO4S2 and a molecular weight of 582.53 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one
PubChem CID159546243
Molecular FormulaC29H21Cl2NO4S2
Molecular Weight582.53 g/mol
Exact Mass581.03
IUPAC Name2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one
SMILESCc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cc(-c3ccccc3)c2c1
InChIInChI=1S/C29H21Cl2NO4S2/c1-18-7-9-22-23(13-18)24(20-5-3-2-4-6-20)16-32(29(22)34)26-10-8-19(15-25(26)30)14-21(33)17-38(35,36)28-12-11-27(31)37-28/h2-13,15-16H,14,17H2,1H3
InChIKeyFDLUOKJCDDIDCZ-UHFFFAOYSA-N
XLogP6.92
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one with MolForge

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Related Compounds

2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylindol-3-one
CID 159938515
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
2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
CID 159078403
7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4H-isoquinoline-1,3-dione
CID 159676723
7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one
CID 159923786
7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione
CID 159259073
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea
CID 20799615
6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one
CID 159072417
6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]quinazolin-4-one
CID 157463577
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)quinazolin-4-one
CID 159337807
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
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea
CID 10231468

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one?
The IUPAC name of 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one (CID 159546243) is 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one is Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cc(-c3ccccc3)c2c1.
What is the InChIKey of 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one?
The InChIKey is FDLUOKJCDDIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2NO4S2/c1-18-7-9-22-23(13-18)24(20-5-3-2-4-6-20)16-32(29(22)34)26-10-8-19(15-25(26)30)14-21(33)17-38(35,36)28-12-11-27(31)37-28/h2-13,15-16H,14,17H2,1H3.
What are the key properties of 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one?
2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one has a molecular weight of 582.53 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 159546243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).