1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

C125H112Cl10N24O26S10 — CID 157464317

About 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 157464317) has the molecular formula C125H112Cl10N24O26S10 and a molecular weight of 3041.61 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
• PubChem CID: 157464317
• Molecular Formula: C125H112Cl10N24O26S10
• Molecular Weight: 3041.61 g/mol
• Exact Mass: 3034.23
• IUPAC Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
• SMILES: CN1CCN=C1c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc1)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C27H27Cl2N5O5S2.C26H25Cl2N5O6S2.C26H25Cl2N5O5S2.C24H19Cl2N5O5S2.C22H16Cl2N4O5S2/c28-22-16-24(40-25(22)29)41(38,39)32-27(37)31-18-4-7-20(8-5-18)34-23(35)15-17-14-19(6-9-21(17)26(34)36)30-10-13-33-11-2-1-3-12-33;27-21-15-23(40-24(21)28)41(37,38)31-26(36)30-17-1-4-19(5-2-17)33-22(34)14-16-13-18(3-6-20(16)25(33)35)29-7-8-32-9-11-39-12-10-32;27-21-15-23(39-24(21)28)40(37,38)31-26(36)30-17-3-6-19(7-4-17)33-22(34)14-16-13-18(5-8-20(16)25(33)35)29-9-12-32-10-1-2-11-32;1-30-9-8-27-22(30)13-2-7-17-14(10-13)11-19(32)31(23(17)33)16-5-3-15(4-6-16)28-24(34)29-38(35,36)20-12-18(25)21(26)37-20;23-16-10-19(34-20(16)24)35(32,33)27-22(31)26-13-1-3-14(4-2-13)28-18(29)9-12-8-17-11(5-6-25-17)7-15(12)21(28)30/h4-9,14,16,30H,1-3,10-13,15H2,(H2,31,32,37);1-6,13,15,29H,7-12,14H2,(H2,30,31,36);3-8,13,15,29H,1-2,9-12,14H2,(H2,30,31,36);2-7,10,12H,8-9,11H2,1H3,(H2,28,29,34);1-4,7-8,10,25H,5-6,9H2,(H2,26,27,31)
• InChIKey: BUHGTXUFNFTQQT-UHFFFAOYSA-N
• XLogP: 22.28
• TPSA: 645.92 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 33
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3041.61
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (CID 157464317) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is CN1CCN=C1c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc1)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.

What is the InChIKey of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The InChIKey is BUHGTXUFNFTQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O5S2.C26H25Cl2N5O6S2.C26H25Cl2N5O5S2.C24H19Cl2N5O5S2.C22H16Cl2N4O5S2/c28-22-16-24(40-25(22)29)41(38,39)32-27(37)31-18-4-7-20(8-5-18)34-23(35)15-17-14-19(6-9-21(17)26(34)36)30-10-13-33-11-2-1-3-12-33;27-21-15-23(40-24(21)28)41(37,38)31-26(36)30-17-1-4-19(5-2-17)33-22(34)14-16-13-18(3-6-20(16)25(33)35)29-7-8-32-9-11-39-12-10-32;27-21-15-23(39-24(21)28)40(37,38)31-26(36)30-17-3-6-19(7-4-17)33-22(34)14-16-13-18(5-8-20(16)25(33)35)29-9-12-32-10-1-2-11-32;1-30-9-8-27-22(30)13-2-7-17-14(10-13)11-19(32)31(23(17)33)16-5-3-15(4-6-16)28-24(34)29-38(35,36)20-12-18(25)21(26)37-20;23-16-10-19(34-20(16)24)35(32,33)27-22(31)26-13-1-3-14(4-2-13)28-18(29)9-12-8-17-11(5-6-25-17)7-15(12)21(28)30/h4-9,14,16,30H,1-3,10-13,15H2,(H2,31,32,37);1-6,13,15,29H,7-12,14H2,(H2,30,31,36);3-8,13,15,29H,1-2,9-12,14H2,(H2,30,31,36);2-7,10,12H,8-9,11H2,1H3,(H2,28,29,34);1-4,7-8,10,25H,5-6,9H2,(H2,26,27,31).

What are the key properties of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 3041.61 g/mol, XLogP of 22.28, 33 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 157464317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).