1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea

C114H98Cl9N23O24S10 — CID 159763256

About 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea

1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (PubChem CID 159763256) has the molecular formula C114H98Cl9N23O24S10 and a molecular weight of 2813.92 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• PubChem CID: 159763256
• Molecular Formula: C114H98Cl9N23O24S10
• Molecular Weight: 2813.92 g/mol
• Exact Mass: 2807.16
• IUPAC Name: 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
• SMILES: COc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc1)C2=O.Cc1nc2cc(NCCCN3CCCC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1.Cc1nc2cc(NCCCN3CCCCC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1.O=C(Nc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C27H30ClN7O4S2.C26H28ClN7O4S2.C21H15Cl2N3O6S2.C20H12Cl3N3O5S2.C20H13Cl2N3O5S2/c1-18-31-22-16-19(29-12-5-15-34-13-3-2-4-14-34)6-8-21(22)26(36)35(18)24-10-7-20(17-30-24)32-27(37)33-41(38,39)25-11-9-23(28)40-25;1-17-30-21-15-18(28-11-4-14-33-12-2-3-13-33)5-7-20(21)25(35)34(17)23-9-6-19(16-29-23)31-26(36)32-40(37,38)24-10-8-22(27)39-24;1-32-14-6-7-15-11(8-14)9-17(27)26(20(15)28)13-4-2-12(3-5-13)24-21(29)25-34(30,31)18-10-16(22)19(23)33-18;21-11-1-6-14-10(7-11)8-16(27)26(19(14)28)13-4-2-12(3-5-13)24-20(29)25-33(30,31)17-9-15(22)18(23)32-17;21-15-10-17(31-18(15)22)32(29,30)24-20(28)23-12-5-7-13(8-6-12)25-16(26)9-11-3-1-2-4-14(11)19(25)27/h6-11,16-17,29H,2-5,12-15H2,1H3,(H2,32,33,37);5-10,15-16,28H,2-4,11-14H2,1H3,(H2,31,32,36);2-8,10H,9H2,1H3,(H2,24,25,29);1-7,9H,8H2,(H2,24,25,29);1-8,10H,9H2,(H2,23,24,28)
• InChIKey: NFEBAYGPHDDVRP-UHFFFAOYSA-N
• XLogP: 22.36
• TPSA: 623.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 31
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2813.92
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

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-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The IUPAC name of 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (CID 159763256) is 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

What is the SMILES notation for 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The canonical SMILES for 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is COc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc1)C2=O.Cc1nc2cc(NCCCN3CCCC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1.Cc1nc2cc(NCCCN3CCCCC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cn1.O=C(Nc1ccc(N2C(=O)Cc3cc(Cl)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.

What is the InChIKey of 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

The InChIKey is NFEBAYGPHDDVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O4S2.C26H28ClN7O4S2.C21H15Cl2N3O6S2.C20H12Cl3N3O5S2.C20H13Cl2N3O5S2/c1-18-31-22-16-19(29-12-5-15-34-13-3-2-4-14-34)6-8-21(22)26(36)35(18)24-10-7-20(17-30-24)32-27(37)33-41(38,39)25-11-9-23(28)40-25;1-17-30-21-15-18(28-11-4-14-33-12-2-3-13-33)5-7-20(21)25(35)34(17)23-9-6-19(16-29-23)31-26(36)32-40(37,38)24-10-8-22(27)39-24;1-32-14-6-7-15-11(8-14)9-17(27)26(20(15)28)13-4-2-12(3-5-13)24-21(29)25-34(30,31)18-10-16(22)19(23)33-18;21-11-1-6-14-10(7-11)8-16(27)26(19(14)28)13-4-2-12(3-5-13)24-20(29)25-33(30,31)17-9-15(22)18(23)32-17;21-15-10-17(31-18(15)22)32(29,30)24-20(28)23-12-5-7-13(8-6-12)25-16(26)9-11-3-1-2-4-14(11)19(25)27/h6-11,16-17,29H,2-5,12-15H2,1H3,(H2,32,33,37);5-10,15-16,28H,2-4,11-14H2,1H3,(H2,31,32,36);2-8,10H,9H2,1H3,(H2,24,25,29);1-7,9H,8H2,(H2,24,25,29);1-8,10H,9H2,(H2,23,24,28).

What are the key properties of 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?

1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea has a molecular weight of 2813.92 g/mol, XLogP of 22.36, 31 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-4-oxo-7-(3-pyrrolidin-1-ylpropylamino)quinazolin-3-yl]-3-pyridinyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea;1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-(6-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 159763256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).