2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one

C110H82Cl5F5N12O21S10 — CID 159022786

About 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one

2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one (PubChem CID 159022786) has the molecular formula C110H82Cl5F5N12O21S10 and a molecular weight of 2500.85 g/mol. Its IUPAC name is 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one
• PubChem CID: 159022786
• Molecular Formula: C110H82Cl5F5N12O21S10
• Molecular Weight: 2500.85 g/mol
• Exact Mass: 2496.13
• IUPAC Name: 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one
• SMILES: COc1nc(-n2ccc3cc(C)ccc3c2=O)ncc1CC(=O)CS(=O)(=O)c1ccc(Cl)s1.Cc1ccc2c(=O)n(-c3c(F)cc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3C(F)(F)F)ccc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)nn3)ccc2c1.Cc1ccc2c(=O)n(-c3cnc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.Cc1ccc2c(=O)n(-c3ncc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1
• InChI: InChI=1S/C24H16ClF4NO4S2.C22H16ClFN2O4S2.C22H18ClN3O5S2.2C21H16ClN3O4S2/c1-13-2-3-17-15(8-13)6-7-30(23(17)32)22-18(24(27,28)29)10-14(11-19(22)26)9-16(31)12-36(33,34)21-5-4-20(25)35-21;1-13-2-3-17-15(8-13)6-7-26(22(17)28)21-18(24)10-14(11-25-21)9-16(27)12-32(29,30)20-5-4-19(23)31-20;1-13-3-4-17-14(9-13)7-8-26(21(17)28)22-24-11-15(20(25-22)31-2)10-16(27)12-33(29,30)19-6-5-18(23)32-19;1-13-2-4-17-14(10-13)8-9-25(21(17)27)19-6-3-15(23-24-19)11-16(26)12-31(28,29)20-7-5-18(22)30-20;1-13-2-3-17-14(8-13)6-7-25(21(17)27)19-11-23-15(10-24-19)9-16(26)12-31(28,29)20-5-4-18(22)30-20/h2-8,10-11H,9,12H2,1H3;2-8,10-11H,9,12H2,1H3;3-9,11H,10,12H2,1-2H3;2-10H,11-12H2,1H3;2-8,10-11H,9,12H2,1H3
• InChIKey: JTXFOOPDVZHKEZ-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 465.51 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 31
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2500.85
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one?

The IUPAC name of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one (CID 159022786) is 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one.

What is the SMILES notation for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one?

The canonical SMILES for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one is COc1nc(-n2ccc3cc(C)ccc3c2=O)ncc1CC(=O)CS(=O)(=O)c1ccc(Cl)s1.Cc1ccc2c(=O)n(-c3c(F)cc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3C(F)(F)F)ccc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)nn3)ccc2c1.Cc1ccc2c(=O)n(-c3cnc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)ccc2c1.Cc1ccc2c(=O)n(-c3ncc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3F)ccc2c1.

What is the InChIKey of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one?

The InChIKey is JTXFOOPDVZHKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4NO4S2.C22H16ClFN2O4S2.C22H18ClN3O5S2.2C21H16ClN3O4S2/c1-13-2-3-17-15(8-13)6-7-30(23(17)32)22-18(24(27,28)29)10-14(11-19(22)26)9-16(31)12-36(33,34)21-5-4-20(25)35-21;1-13-2-3-17-15(8-13)6-7-26(22(17)28)21-18(24)10-14(11-25-21)9-16(27)12-32(29,30)20-5-4-19(23)31-20;1-13-3-4-17-14(9-13)7-8-26(21(17)28)22-24-11-15(20(25-22)31-2)10-16(27)12-33(29,30)19-6-5-18(23)32-19;1-13-2-4-17-14(10-13)8-9-25(21(17)27)19-6-3-15(23-24-19)11-16(26)12-31(28,29)20-7-5-18(22)30-20;1-13-2-3-17-14(8-13)6-7-25(21(17)27)19-11-23-15(10-24-19)9-16(26)12-31(28,29)20-5-4-18(22)30-20/h2-8,10-11H,9,12H2,1H3;2-8,10-11H,9,12H2,1H3;3-9,11H,10,12H2,1-2H3;2-10H,11-12H2,1H3;2-8,10-11H,9,12H2,1H3.

What are the key properties of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one?

2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one has a molecular weight of 2500.85 g/mol, XLogP of 20.07, 31 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-3-fluoro-2-pyridinyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)phenyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-4-methoxypyrimidin-2-yl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyrazin-2-yl]-6-methylisoquinolin-1-one;2-[6-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]pyridazin-3-yl]-6-methylisoquinolin-1-one is sourced from PubChem (CID 159022786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).