2-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione

C112H107Cl7N12O21S8 — CID 157131561

About 2-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione

2-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (PubChem CID 157131561) has the molecular formula C112H107Cl7N12O21S8 and a molecular weight of 2461.86 g/mol. Its IUPAC name is 2-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 157131561
• Molecular Formula: C112H107Cl7N12O21S8
• Molecular Weight: 2461.86 g/mol
• Exact Mass: 2456.33
• IUPAC Name: 2-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione
• SMILES: Cc1sc(S(=O)(=O)CC(=O)Cc2ccc(N3C(=O)Cc4cc(C5=NCCN5C)ccc4C3=O)cc2)cc1Cl.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)cc1)CS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)cc1)CS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)cc1)CS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C29H29Cl2N3O5S2.C28H27Cl2N3O6S2.C28H27Cl2N3O5S2.C27H24ClN3O5S2/c30-25-17-27(40-28(25)31)41(38,39)18-23(35)14-19-4-7-22(8-5-19)34-26(36)16-20-15-21(6-9-24(20)29(34)37)32-10-13-33-11-2-1-3-12-33;29-24-16-26(40-27(24)30)41(37,38)17-22(34)13-18-1-4-21(5-2-18)33-25(35)15-19-14-20(3-6-23(19)28(33)36)31-7-8-32-9-11-39-12-10-32;29-24-16-26(39-27(24)30)40(37,38)17-22(34)13-18-3-6-21(7-4-18)33-25(35)15-19-14-20(5-8-23(19)28(33)36)31-9-12-32-10-1-2-11-32;1-16-23(28)14-25(37-16)38(35,36)15-21(32)11-17-3-6-20(7-4-17)31-24(33)13-19-12-18(5-8-22(19)27(31)34)26-29-9-10-30(26)2/h4-9,15,17,32H,1-3,10-14,16,18H2;1-6,14,16,31H,7-13,15,17H2;3-8,14,16,31H,1-2,9-13,15,17H2;3-8,12,14H,9-11,13,15H2,1-2H3
• InChIKey: AJDGIZNEUFGJHU-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 425.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2461.86
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	3
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-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione?

The IUPAC name of 2-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione (CID 157131561) is 2-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione is Cc1sc(S(=O)(=O)CC(=O)Cc2ccc(N3C(=O)Cc4cc(C5=NCCN5C)ccc4C3=O)cc2)cc1Cl.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)cc1)CS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)cc1)CS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)cc1)CS(=O)(=O)c1cc(Cl)c(Cl)s1.

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

The InChIKey is AJDGIZNEUFGJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O5S2.C28H27Cl2N3O6S2.C28H27Cl2N3O5S2.C27H24ClN3O5S2/c30-25-17-27(40-28(25)31)41(38,39)18-23(35)14-19-4-7-22(8-5-19)34-26(36)16-20-15-21(6-9-24(20)29(34)37)32-10-13-33-11-2-1-3-12-33;29-24-16-26(40-27(24)30)41(37,38)17-22(34)13-18-1-4-21(5-2-18)33-25(35)15-19-14-20(3-6-23(19)28(33)36)31-7-8-32-9-11-39-12-10-32;29-24-16-26(39-27(24)30)40(37,38)17-22(34)13-18-3-6-21(7-4-18)33-25(35)15-19-14-20(5-8-23(19)28(33)36)31-9-12-32-10-1-2-11-32;1-16-23(28)14-25(37-16)38(35,36)15-21(32)11-17-3-6-20(7-4-17)31-24(33)13-19-12-18(5-8-22(19)27(31)34)26-29-9-10-30(26)2/h4-9,15,17,32H,1-3,10-14,16,18H2;1-6,14,16,31H,7-13,15,17H2;3-8,14,16,31H,1-2,9-13,15,17H2;3-8,12,14H,9-11,13,15H2,1-2H3.

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

2-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 2461.86 g/mol, XLogP of 17.98, 37 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-chloro-5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[4-[3-(4,5-dichlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 157131561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).