1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea

C118H97Cl2F4N35O29S12 — CID 159617389

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea (PubChem CID 159617389) has the molecular formula C118H97Cl2F4N35O29S12 and a molecular weight of 3000.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea
• PubChem CID: 159617389
• Molecular Formula: C118H97Cl2F4N35O29S12
• Molecular Weight: 3000.99 g/mol
• Exact Mass: 2997.32
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea
• SMILES: CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C(F)(F)F)ccc2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C)ccc2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)nn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3cnc(NC(=O)NS(=O)(=O)c4cccs4)cn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cccs4)c(OC)n3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1
• InChI: InChI=1S/C22H16ClF3N4O4S2.C22H19ClN4O4S2.C19H15FN6O5S2.C19H17N7O6S2.2C18H15N7O5S2/c1-27-13-2-4-15-12(10-13)8-9-30(20(15)31)17-5-3-14(11-16(17)22(24,25)26)28-21(32)29-36(33,34)19-7-6-18(23)35-19;1-13-11-16(25-22(29)26-33(30,31)20-8-7-19(23)32-20)4-6-18(13)27-10-9-14-12-15(24-2)3-5-17(14)21(27)28;1-21-10-4-5-12-14(8-10)24-19(29)26(17(12)27)16-13(20)7-11(9-22-16)23-18(28)25-33(30,31)15-3-2-6-32-15;1-20-10-5-6-11-12(8-10)23-19(29)26(16(11)27)17-21-9-13(15(24-17)32-2)22-18(28)25-34(30,31)14-4-3-7-33-14;1-19-10-4-5-11-12(9-10)20-18(28)25(16(11)26)14-7-6-13(22-23-14)21-17(27)24-32(29,30)15-3-2-8-31-15;1-19-10-4-5-11-12(7-10)22-18(28)25(16(11)26)14-9-20-13(8-21-14)23-17(27)24-32(29,30)15-3-2-6-31-15/h2-11,27H,1H3,(H2,28,29,32);3-12,24H,1-2H3,(H2,25,26,29);2-9,21H,1H3,(H,24,29)(H2,23,25,28);3-9,20H,1-2H3,(H,23,29)(H2,22,25,28);2-9,19H,1H3,(H,20,28)(H2,21,22,24,27);2-9,19H,1H3,(H,22,28)(H2,20,23,24,27)
• InChIKey: MNLKCKRSFAPLRZ-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 886.70 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 54
• Rotatable Bonds: 31
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3000.99
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea (CID 159617389) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C(F)(F)F)ccc2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C)ccc2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)nn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3cnc(NC(=O)NS(=O)(=O)c4cccs4)cn3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cccs4)c(OC)n3)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)c(=O)[nH]c2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea?

The InChIKey is MNLKCKRSFAPLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O4S2.C22H19ClN4O4S2.C19H15FN6O5S2.C19H17N7O6S2.2C18H15N7O5S2/c1-27-13-2-4-15-12(10-13)8-9-30(20(15)31)17-5-3-14(11-16(17)22(24,25)26)28-21(32)29-36(33,34)19-7-6-18(23)35-19;1-13-11-16(25-22(29)26-33(30,31)20-8-7-19(23)32-20)4-6-18(13)27-10-9-14-12-15(24-2)3-5-17(14)21(27)28;1-21-10-4-5-12-14(8-10)24-19(29)26(17(12)27)16-13(20)7-11(9-22-16)23-18(28)25-33(30,31)15-3-2-6-32-15;1-20-10-5-6-11-12(8-10)23-19(29)26(16(11)27)17-21-9-13(15(24-17)32-2)22-18(28)25-34(30,31)14-4-3-7-33-14;1-19-10-4-5-11-12(9-10)20-18(28)25(16(11)26)14-7-6-13(22-23-14)21-17(27)24-32(29,30)15-3-2-8-31-15;1-19-10-4-5-11-12(7-10)22-18(28)25(16(11)26)14-9-20-13(8-21-14)23-17(27)24-32(29,30)15-3-2-6-31-15/h2-11,27H,1H3,(H2,28,29,32);3-12,24H,1-2H3,(H2,25,26,29);2-9,21H,1H3,(H,24,29)(H2,23,25,28);3-9,20H,1-2H3,(H,23,29)(H2,22,25,28);2-9,19H,1H3,(H,20,28)(H2,21,22,24,27);2-9,19H,1H3,(H,22,28)(H2,20,23,24,27).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 3000.99 g/mol, XLogP of 14.93, 31 rotatable bonds, 22 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-methyl-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-[5-fluoro-6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-thiophen-2-ylsulfonylurea;1-[4-methoxy-2-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrimidin-5-yl]-3-thiophen-2-ylsulfonylurea;1-[5-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyrazin-2-yl]-3-thiophen-2-ylsulfonylurea;1-[6-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]pyridazin-3-yl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 159617389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).