6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione

C95H75Cl3F2N6O19S8 — CID 161186498

About 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione

6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione (PubChem CID 161186498) has the molecular formula C95H75Cl3F2N6O19S8 and a molecular weight of 2005.56 g/mol. Its IUPAC name is 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione.

Molecular Properties

• Compound Name: 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione
• PubChem CID: 161186498
• Molecular Formula: C95H75Cl3F2N6O19S8
• Molecular Weight: 2005.56 g/mol
• Exact Mass: 2002.19
• IUPAC Name: 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione
• SMILES: Cc1ccc2c(c1)NC(=O)C(c1ccc(CC(=O)CS(=O)(=O)c3ccc(C)s3)cc1)C2=O.Cc1ccc2c(c1)NC(=O)C(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O.O=C(Cc1ccc(-n2ccc3cc4c(cc3c2=O)CCN4)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(C2C(=O)Nc3cc4c(cc3C2=O)CCN4)cc1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H18ClFN2O4S2.C24H19ClN2O5S2.C24H21NO5S2.C23H17ClFNO5S2/c25-22-3-4-23(33-22)34(31,32)13-17(29)9-14-1-2-21(19(26)10-14)28-8-6-15-12-20-16(5-7-27-20)11-18(15)24(28)30;25-20-5-6-21(33-20)34(31,32)12-16(28)9-13-1-3-14(4-2-13)22-23(29)17-10-15-7-8-26-18(15)11-19(17)27-24(22)30;1-14-3-9-19-20(11-14)25-24(28)22(23(19)27)17-7-5-16(6-8-17)12-18(26)13-32(29,30)21-10-4-15(2)31-21;1-12-2-4-16-18(8-12)26-23(29)21(22(16)28)15-5-3-13(10-17(15)25)9-14(27)11-33(30,31)20-7-6-19(24)32-20/h1-4,6,8,10-12,27H,5,7,9,13H2;1-6,10-11,22,26H,7-9,12H2,(H,27,30);3-11,22H,12-13H2,1-2H3,(H,25,28);2-8,10,21H,9,11H2,1H3,(H,26,29)
• InChIKey: UTDNZTOJWYDPCR-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 389.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.56
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione?

The IUPAC name of 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione (CID 161186498) is 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione.

What is the SMILES notation for 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione?

The canonical SMILES for 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione is Cc1ccc2c(c1)NC(=O)C(c1ccc(CC(=O)CS(=O)(=O)c3ccc(C)s3)cc1)C2=O.Cc1ccc2c(c1)NC(=O)C(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O.O=C(Cc1ccc(-n2ccc3cc4c(cc3c2=O)CCN4)c(F)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(C2C(=O)Nc3cc4c(cc3C2=O)CCN4)cc1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione?

The InChIKey is UTDNZTOJWYDPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4S2.C24H19ClN2O5S2.C24H21NO5S2.C23H17ClFNO5S2/c25-22-3-4-23(33-22)34(31,32)13-17(29)9-14-1-2-21(19(26)10-14)28-8-6-15-12-20-16(5-7-27-20)11-18(15)24(28)30;25-20-5-6-21(33-20)34(31,32)12-16(28)9-13-1-3-14(4-2-13)22-23(29)17-10-15-7-8-26-18(15)11-19(17)27-24(22)30;1-14-3-9-19-20(11-14)25-24(28)22(23(19)27)17-7-5-16(6-8-17)12-18(26)13-32(29,30)21-10-4-15(2)31-21;1-12-2-4-16-18(8-12)26-23(29)21(22(16)28)15-5-3-13(10-17(15)25)9-14(27)11-33(30,31)20-7-6-19(24)32-20/h1-4,6,8,10-12,27H,5,7,9,13H2;1-6,10-11,22,26H,7-9,12H2,(H,27,30);3-11,22H,12-13H2,1-2H3,(H,25,28);2-8,10,21H,9,11H2,1H3,(H,26,29).

What are the key properties of 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione?

6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione has a molecular weight of 2005.56 g/mol, XLogP of 16.49, 24 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-5-one;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinoline-2,4-dione;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1,2,3,8-tetrahydropyrrolo[3,2-g]quinoline-5,7-dione;7-methyl-3-[4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1H-quinoline-2,4-dione is sourced from PubChem (CID 161186498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).