1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

C94H79Cl4N17O22S8 — CID 158817201

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 158817201) has the molecular formula C94H79Cl4N17O22S8 and a molecular weight of 2197.11 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
• PubChem CID: 158817201
• Molecular Formula: C94H79Cl4N17O22S8
• Molecular Weight: 2197.11 g/mol
• Exact Mass: 2193.21
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(N2C(=O)Cc3c(ccc4c3CCN4)C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(C4=NCCO4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCOCC4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C27H28ClN5O6S2.C23H17ClN4O6S2.2C22H17ClN4O5S2/c28-23-8-9-25(40-23)41(37,38)31-27(36)30-19-2-5-21(6-3-19)33-24(34)17-18-16-20(4-7-22(18)26(33)35)29-10-1-11-32-12-14-39-15-13-32;24-18-7-8-20(35-18)36(32,33)27-23(31)26-15-2-4-16(5-3-15)28-19(29)12-14-11-13(21-25-9-10-34-21)1-6-17(14)22(28)30;23-18-5-6-20(33-18)34(31,32)26-22(30)25-14-1-3-15(4-2-14)27-19(28)11-13-10-17-12(7-8-24-17)9-16(13)21(27)29;23-18-7-8-20(33-18)34(31,32)26-22(30)25-12-1-3-13(4-2-12)27-19(28)11-16-14-9-10-24-17(14)6-5-15(16)21(27)29/h2-9,16,29H,1,10-15,17H2,(H2,30,31,36);1-8,11H,9-10,12H2,(H2,26,27,31);1-6,9-10,24H,7-8,11H2,(H2,25,26,30);1-8,24H,9-11H2,(H2,25,26,30)
• InChIKey: IVKKGLIEHCZETH-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 520.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2197.11
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (CID 158817201) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is O=C(Nc1ccc(N2C(=O)Cc3c(ccc4c3CCN4)C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(C4=NCCO4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCOCC4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)cc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The InChIKey is IVKKGLIEHCZETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O6S2.C23H17ClN4O6S2.2C22H17ClN4O5S2/c28-23-8-9-25(40-23)41(37,38)31-27(36)30-19-2-5-21(6-3-19)33-24(34)17-18-16-20(4-7-22(18)26(33)35)29-10-1-11-32-12-14-39-15-13-32;24-18-7-8-20(35-18)36(32,33)27-23(31)26-15-2-4-16(5-3-15)28-19(29)12-14-11-13(21-25-9-10-34-21)1-6-17(14)22(28)30;23-18-5-6-20(33-18)34(31,32)26-22(30)25-14-1-3-15(4-2-14)27-19(28)11-13-10-17-12(7-8-24-17)9-16(13)21(27)29;23-18-7-8-20(33-18)34(31,32)26-22(30)25-12-1-3-13(4-2-12)27-19(28)11-16-14-9-10-24-17(14)6-5-15(16)21(27)29/h2-9,16,29H,1,10-15,17H2,(H2,30,31,36);1-8,11H,9-10,12H2,(H2,26,27,31);1-6,9-10,24H,7-8,11H2,(H2,25,26,30);1-8,24H,9-11H2,(H2,25,26,30).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 2197.11 g/mol, XLogP of 14.41, 22 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(6,8-dioxo-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 158817201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).