2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione

C102H93Cl4N15O21S8 — CID 157491126

About 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione

2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione (PubChem CID 157491126) has the molecular formula C102H93Cl4N15O21S8 and a molecular weight of 2263.30 g/mol. Its IUPAC name is 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione.

Molecular Properties

• Compound Name: 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione
• PubChem CID: 157491126
• Molecular Formula: C102H93Cl4N15O21S8
• Molecular Weight: 2263.30 g/mol
• Exact Mass: 2259.32
• IUPAC Name: 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione
• SMILES: CN1CCN=C1c1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cn1)C2=O.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)nc1)CS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C27H27ClN4O6S2.C27H27ClN4O5S2.C25H21ClN4O5S2.C23H18ClN3O5S2/c28-23-4-6-26(39-23)40(36,37)17-21(33)13-18-1-5-24(30-16-18)32-25(34)15-19-14-20(2-3-22(19)27(32)35)29-7-8-31-9-11-38-12-10-31;28-23-6-8-26(38-23)39(36,37)17-21(33)13-18-3-7-24(30-16-18)32-25(34)15-19-14-20(4-5-22(19)27(32)35)29-9-12-31-10-1-2-11-31;1-29-9-8-27-24(29)16-3-4-19-17(11-16)12-22(32)30(25(19)33)21-6-2-15(13-28-21)10-18(31)14-37(34,35)23-7-5-20(26)36-23;24-19-2-4-22(33-19)34(31,32)12-16(28)7-13-1-3-20(26-11-13)27-21(29)10-15-9-18-14(5-6-25-18)8-17(15)23(27)30/h1-6,14,16,29H,7-13,15,17H2;3-8,14,16,29H,1-2,9-13,15,17H2;2-7,11,13H,8-10,12,14H2,1H3;1-4,8-9,11,25H,5-7,10,12H2
• InChIKey: BXHDVKCGIXMSTF-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 473.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2263.30
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione?

The IUPAC name of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione (CID 157491126) is 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione.

What is the SMILES notation for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione?

The canonical SMILES for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione is CN1CCN=C1c1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cn1)C2=O.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)nc1)CS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione?

The InChIKey is BXHDVKCGIXMSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O6S2.C27H27ClN4O5S2.C25H21ClN4O5S2.C23H18ClN3O5S2/c28-23-4-6-26(39-23)40(36,37)17-21(33)13-18-1-5-24(30-16-18)32-25(34)15-19-14-20(2-3-22(19)27(32)35)29-7-8-31-9-11-38-12-10-31;28-23-6-8-26(38-23)39(36,37)17-21(33)13-18-3-7-24(30-16-18)32-25(34)15-19-14-20(4-5-22(19)27(32)35)29-9-12-31-10-1-2-11-31;1-29-9-8-27-24(29)16-3-4-19-17(11-16)12-22(32)30(25(19)33)21-6-2-15(13-28-21)10-18(31)14-37(34,35)23-7-5-20(26)36-23;24-19-2-4-22(33-19)34(31,32)12-16(28)7-13-1-3-20(26-11-13)27-21(29)10-15-9-18-14(5-6-25-18)8-17(15)23(27)30/h1-6,14,16,29H,7-13,15,17H2;3-8,14,16,29H,1-2,9-13,15,17H2;2-7,11,13H,8-10,12,14H2,1H3;1-4,8-9,11,25H,5-7,10,12H2.

What are the key properties of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione?

2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione has a molecular weight of 2263.30 g/mol, XLogP of 12.36, 33 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione is sourced from PubChem (CID 157491126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).