1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea

C99H96Cl4N24O21S8 — CID 158936337

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 158936337) has the molecular formula C99H96Cl4N24O21S8 and a molecular weight of 2356.35 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 158936337
• Molecular Formula: C99H96Cl4N24O21S8
• Molecular Weight: 2356.35 g/mol
• Exact Mass: 2352.37
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: CN1CCN=C1c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cn1)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C26H27ClN6O5S2.C25H25ClN6O6S2.C25H25ClN6O5S2.C23H19ClN6O5S2/c27-21-7-9-24(39-21)40(37,38)31-26(36)30-19-5-8-22(29-16-19)33-23(34)15-17-14-18(4-6-20(17)25(33)35)28-10-13-32-11-2-1-3-12-32;26-20-4-6-23(39-20)40(36,37)30-25(35)29-18-2-5-21(28-15-18)32-22(33)14-16-13-17(1-3-19(16)24(32)34)27-7-8-31-9-11-38-12-10-31;26-20-6-8-23(38-20)39(36,37)30-25(35)29-18-4-7-21(28-15-18)32-22(33)14-16-13-17(3-5-19(16)24(32)34)27-9-12-31-10-1-2-11-31;1-29-9-8-25-21(29)13-2-4-16-14(10-13)11-19(31)30(22(16)32)18-6-3-15(12-26-18)27-23(33)28-37(34,35)20-7-5-17(24)36-20/h4-9,14,16,28H,1-3,10-13,15H2,(H2,30,31,36);1-6,13,15,27H,7-12,14H2,(H2,29,30,35);3-8,13,15,27H,1-2,9-12,14H2,(H2,29,30,35);2-7,10,12H,8-9,11H2,1H3,(H2,27,28,33)
• InChIKey: JJRRCVOFURMENP-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 572.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2356.35
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea (CID 158936337) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea is CN1CCN=C1c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cn1)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea?

The InChIKey is JJRRCVOFURMENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O5S2.C25H25ClN6O6S2.C25H25ClN6O5S2.C23H19ClN6O5S2/c27-21-7-9-24(39-21)40(37,38)31-26(36)30-19-5-8-22(29-16-19)33-23(34)15-17-14-18(4-6-20(17)25(33)35)28-10-13-32-11-2-1-3-12-32;26-20-4-6-23(39-20)40(36,37)30-25(35)29-18-2-5-21(28-15-18)32-22(33)14-16-13-17(1-3-19(16)24(32)34)27-7-8-31-9-11-38-12-10-31;26-20-6-8-23(38-20)39(36,37)30-25(35)29-18-4-7-21(28-15-18)32-22(33)14-16-13-17(3-5-19(16)24(32)34)27-9-12-31-10-1-2-11-31;1-29-9-8-25-21(29)13-2-4-16-14(10-13)11-19(31)30(22(16)32)18-6-3-15(12-26-18)27-23(33)28-37(34,35)20-7-5-17(24)36-20/h4-9,14,16,28H,1-3,10-13,15H2,(H2,30,31,36);1-6,13,15,27H,7-12,14H2,(H2,29,30,35);3-8,13,15,27H,1-2,9-12,14H2,(H2,29,30,35);2-7,10,12H,8-9,11H2,1H3,(H2,27,28,33).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 2356.35 g/mol, XLogP of 12.99, 29 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 158936337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).