6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione

C137H134F5N15O26S10 — CID 158401122

About 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione

6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (PubChem CID 158401122) has the molecular formula C137H134F5N15O26S10 and a molecular weight of 2822.32 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 158401122
• Molecular Formula: C137H134F5N15O26S10
• Molecular Weight: 2822.32 g/mol
• Exact Mass: 2819.68
• IUPAC Name: 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
• SMILES: CN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3cccs3)cc1F)C2=O.CN1CCN=C1c1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3cccs3)cc1F)C2=O.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)c(F)c1)CS(=O)(=O)c1cccs1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)c(F)c1)CS(=O)(=O)c1cccs1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)c(F)c1)CS(=O)(=O)c1cccs1
• InChI: InChI=1S/C29H30FN3O5S2.C28H28FN3O6S2.C28H28FN3O5S2.C26H22FN3O5S2.C26H26FN3O5S2/c30-25-16-20(15-23(34)19-40(37,38)28-5-4-14-39-28)6-9-26(25)33-27(35)18-21-17-22(7-8-24(21)29(33)36)31-10-13-32-11-2-1-3-12-32;29-24-15-19(14-22(33)18-40(36,37)27-2-1-13-39-27)3-6-25(24)32-26(34)17-20-16-21(4-5-23(20)28(32)35)30-7-8-31-9-11-38-12-10-31;29-24-15-19(14-22(33)18-39(36,37)27-4-3-13-38-27)5-8-25(24)32-26(34)17-20-16-21(6-7-23(20)28(32)35)30-9-12-31-10-1-2-11-31;1-29-9-8-28-25(29)17-5-6-20-18(13-17)14-23(32)30(26(20)33)22-7-4-16(12-21(22)27)11-19(31)15-37(34,35)24-3-2-10-36-24;1-29(2)10-9-28-19-6-7-21-18(14-19)15-24(32)30(26(21)33)23-8-5-17(13-22(23)27)12-20(31)16-37(34,35)25-4-3-11-36-25/h4-9,14,16-17,31H,1-3,10-13,15,18-19H2;1-6,13,15-16,30H,7-12,14,17-18H2;3-8,13,15-16,30H,1-2,9-12,14,17-18H2;2-7,10,12-13H,8-9,11,14-15H2,1H3;3-8,11,13-14,28H,9-10,12,15-16H2,1-2H3
• InChIKey: GYCOJUNJGCNTKV-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 528.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 47
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2822.32
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (CID 158401122) is 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

What is the SMILES notation for 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The canonical SMILES for 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione is CN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3cccs3)cc1F)C2=O.CN1CCN=C1c1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3cccs3)cc1F)C2=O.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)c(F)c1)CS(=O)(=O)c1cccs1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)c(F)c1)CS(=O)(=O)c1cccs1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)c(F)c1)CS(=O)(=O)c1cccs1.

What is the InChIKey of 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The InChIKey is GYCOJUNJGCNTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5S2.C28H28FN3O6S2.C28H28FN3O5S2.C26H22FN3O5S2.C26H26FN3O5S2/c30-25-16-20(15-23(34)19-40(37,38)28-5-4-14-39-28)6-9-26(25)33-27(35)18-21-17-22(7-8-24(21)29(33)36)31-10-13-32-11-2-1-3-12-32;29-24-15-19(14-22(33)18-40(36,37)27-2-1-13-39-27)3-6-25(24)32-26(34)17-20-16-21(4-5-23(20)28(32)35)30-7-8-31-9-11-38-12-10-31;29-24-15-19(14-22(33)18-39(36,37)27-4-3-13-38-27)5-8-25(24)32-26(34)17-20-16-21(6-7-23(20)28(32)35)30-9-12-31-10-1-2-11-31;1-29-9-8-28-25(29)17-5-6-20-18(13-17)14-23(32)30(26(20)33)22-7-4-16(12-21(22)27)11-19(31)15-37(34,35)24-3-2-10-36-24;1-29(2)10-9-28-19-6-7-21-18(14-19)15-24(32)30(26(21)33)23-8-5-17(13-22(23)27)12-20(31)16-37(34,35)25-4-3-11-36-25/h4-9,14,16-17,31H,1-3,10-13,15,18-19H2;1-6,13,15-16,30H,7-12,14,17-18H2;3-8,13,15-16,30H,1-2,9-12,14,17-18H2;2-7,10,12-13H,8-9,11,14-15H2,1H3;3-8,11,13-14,28H,9-10,12,15-16H2,1-2H3.

What are the key properties of 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 2822.32 g/mol, XLogP of 16.83, 47 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(dimethylamino)ethylamino]-2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 158401122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).