2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione

C111H108Cl8N12O21S8 — CID 157218859

About 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione

2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (PubChem CID 157218859) has the molecular formula C111H108Cl8N12O21S8 and a molecular weight of 2486.31 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 157218859
• Molecular Formula: C111H108Cl8N12O21S8
• Molecular Weight: 2486.31 g/mol
• Exact Mass: 2480.30
• IUPAC Name: 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]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)c3ccc(Cl)s3)cc1Cl)C2=O.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C29H29Cl2N3O5S2.C28H27Cl2N3O6S2.C28H27Cl2N3O5S2.C26H25Cl2N3O5S2/c30-24-15-19(14-22(35)18-41(38,39)28-9-8-26(31)40-28)4-7-25(24)34-27(36)17-20-16-21(5-6-23(20)29(34)37)32-10-13-33-11-2-1-3-12-33;29-23-14-18(13-21(34)17-41(37,38)27-6-5-25(30)40-27)1-4-24(23)33-26(35)16-19-15-20(2-3-22(19)28(33)36)31-7-8-32-9-11-39-12-10-32;29-23-14-18(13-21(34)17-40(37,38)27-8-7-25(30)39-27)3-6-24(23)33-26(35)16-19-15-20(4-5-22(19)28(33)36)31-9-12-32-10-1-2-11-32;1-30(2)10-9-29-18-4-5-20-17(13-18)14-24(33)31(26(20)34)22-6-3-16(12-21(22)27)11-19(32)15-38(35,36)25-8-7-23(28)37-25/h4-9,15-16,32H,1-3,10-14,17-18H2;1-6,14-15,31H,7-13,16-17H2;3-8,14-15,31H,1-2,9-13,16-17H2;3-8,12-13,29H,9-11,14-15H2,1-2H3
• InChIKey: ASSYVWHVSXFZQC-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 424.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2486.31
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The IUPAC name of 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (CID 157218859) is 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]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)c3ccc(Cl)s3)cc1Cl)C2=O.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)c(Cl)c1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The InChIKey is ASSYVWHVSXFZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O5S2.C28H27Cl2N3O6S2.C28H27Cl2N3O5S2.C26H25Cl2N3O5S2/c30-24-15-19(14-22(35)18-41(38,39)28-9-8-26(31)40-28)4-7-25(24)34-27(36)17-20-16-21(5-6-23(20)29(34)37)32-10-13-33-11-2-1-3-12-33;29-23-14-18(13-21(34)17-41(37,38)27-6-5-25(30)40-27)1-4-24(23)33-26(35)16-19-15-20(2-3-22(19)28(33)36)31-7-8-32-9-11-39-12-10-32;29-23-14-18(13-21(34)17-40(37,38)27-8-7-25(30)39-27)3-6-24(23)33-26(35)16-19-15-20(4-5-22(19)28(33)36)31-9-12-32-10-1-2-11-32;1-30(2)10-9-29-18-4-5-20-17(13-18)14-24(33)31(26(20)34)22-6-3-16(12-21(22)27)11-19(32)15-38(35,36)25-8-7-23(28)37-25/h4-9,15-16,32H,1-3,10-14,17-18H2;1-6,14-15,31H,7-13,16-17H2;3-8,14-15,31H,1-2,9-13,16-17H2;3-8,12-13,29H,9-11,14-15H2,1-2H3.

What are the key properties of 2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 2486.31 g/mol, XLogP of 18.60, 40 rotatable bonds, 4 hydrogen bond donors, and 33 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-[2-(dimethylamino)ethylamino]-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 157218859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).