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6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one

C25H20Cl2N2O4S2 — CID 159930568

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one
SMILESCN1Cc2cc3ccn(-c4ccc(CC(=O)CS(=O)(=O)c5ccc(Cl)s5)cc4Cl)c(=O)c3cc2C1
InChIInChI=1S/C25H20Cl2N2O4S2/c1-28-12-17-10-16-6-7-29(25(31)20(16)11-18(17)13-28)22-3-2-15(9-21(22)26)8-19(30)14-35(32,33)24-5-4-23(27)34-24/h2-7,9-11H,8,12-14H2,1H3
InChIKeySXJHSAYRQAHTMK-UHFFFAOYSA-N
MW547.49 g/mol
LogP4.89
Rot. Bonds6

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

6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one (PubChem CID 159930568) has the molecular formula C25H20Cl2N2O4S2 and a molecular weight of 547.49 g/mol. Its IUPAC name is 6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one.

Molecular Properties

Compound Name6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one
PubChem CID159930568
Molecular FormulaC25H20Cl2N2O4S2
Molecular Weight547.49 g/mol
Exact Mass546.02
IUPAC Name6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one
SMILESCN1Cc2cc3ccn(-c4ccc(CC(=O)CS(=O)(=O)c5ccc(Cl)s5)cc4Cl)c(=O)c3cc2C1
InChIInChI=1S/C25H20Cl2N2O4S2/c1-28-12-17-10-16-6-7-29(25(31)20(16)11-18(17)13-28)22-3-2-15(9-21(22)26)8-19(30)14-35(32,33)24-5-4-23(27)34-24/h2-7,9-11H,8,12-14H2,1H3
InChIKeySXJHSAYRQAHTMK-UHFFFAOYSA-N
XLogP4.89
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one?
The IUPAC name of 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) is 6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one.
What is the SMILES notation for 6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one?
The canonical SMILES for 6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one is CN1Cc2cc3ccn(-c4ccc(CC(=O)CS(=O)(=O)c5ccc(Cl)s5)cc4Cl)c(=O)c3cc2C1.
What is the InChIKey of 6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one?
The InChIKey is SXJHSAYRQAHTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O4S2/c1-28-12-17-10-16-6-7-29(25(31)20(16)11-18(17)13-28)22-3-2-15(9-21(22)26)8-19(30)14-35(32,33)24-5-4-23(27)34-24/h2-7,9-11H,8,12-14H2,1H3.
What are the key properties of 6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one?
6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one has a molecular weight of 547.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one is sourced from PubChem (CID 159930568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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