2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide

C104H99Cl4N13O21S9 — CID 161401601

About 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide

2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 161401601) has the molecular formula C104H99Cl4N13O21S9 and a molecular weight of 2297.42 g/mol. Its IUPAC name is 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
• PubChem CID: 161401601
• Molecular Formula: C104H99Cl4N13O21S9
• Molecular Weight: 2297.42 g/mol
• Exact Mass: 2293.33
• IUPAC Name: 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
• SMILES: Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN(C)C)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN3CCOCC3)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(CN(C)C)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(S(C)(=O)=O)c2c1
• InChI: InChI=1S/C29H29ClN4O6S2.C27H27ClN4O5S2.C25H24ClN3O4S2.C23H19ClN2O6S3/c1-19-2-4-22-23(14-19)24(28(36)31-8-9-33-10-12-40-13-11-33)17-34(29(22)37)26-6-3-20(16-32-26)15-21(35)18-42(38,39)27-7-5-25(30)41-27;1-17-4-6-20-21(12-17)22(26(34)29-10-11-31(2)3)15-32(27(20)35)24-8-5-18(14-30-24)13-19(33)16-39(36,37)25-9-7-23(28)38-25;1-16-4-6-20-21(10-16)18(13-28(2)3)14-29(25(20)31)23-8-5-17(12-27-23)11-19(30)15-35(32,33)24-9-7-22(26)34-24;1-14-3-5-17-18(9-14)19(34(2,29)30)12-26(23(17)28)21-7-4-15(11-25-21)10-16(27)13-35(31,32)22-8-6-20(24)33-22/h2-7,14,16-17H,8-13,15,18H2,1H3,(H,31,36);4-9,12,14-15H,10-11,13,16H2,1-3H3,(H,29,34);4-10,12,14H,11,13,15H2,1-3H3;3-9,11-12H,10,13H2,1-2H3
• InChIKey: VUHPBPPQKUZMOP-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 455.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2297.42
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

The IUPAC name of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide (CID 161401601) is 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide.

What is the SMILES notation for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

The canonical SMILES for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide is Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN(C)C)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN3CCOCC3)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(CN(C)C)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(S(C)(=O)=O)c2c1.

What is the InChIKey of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

The InChIKey is VUHPBPPQKUZMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O6S2.C27H27ClN4O5S2.C25H24ClN3O4S2.C23H19ClN2O6S3/c1-19-2-4-22-23(14-19)24(28(36)31-8-9-33-10-12-40-13-11-33)17-34(29(22)37)26-6-3-20(16-32-26)15-21(35)18-42(38,39)27-7-5-25(30)41-27;1-17-4-6-20-21(12-17)22(26(34)29-10-11-31(2)3)15-32(27(20)35)24-8-5-18(14-30-24)13-19(33)16-39(36,37)25-9-7-23(28)38-25;1-16-4-6-20-21(10-16)18(13-28(2)3)14-29(25(20)31)23-8-5-17(12-27-23)11-19(30)15-35(32,33)24-9-7-22(26)34-24;1-14-3-5-17-18(9-14)19(34(2,29)30)12-26(23(17)28)21-7-4-15(11-25-21)10-16(27)13-35(31,32)22-8-6-20(24)33-22/h2-7,14,16-17H,8-13,15,18H2,1H3,(H,31,36);4-9,12,14-15H,10-11,13,16H2,1-3H3,(H,29,34);4-10,12,14H,11,13,15H2,1-3H3;3-9,11-12H,10,13H2,1-2H3.

What are the key properties of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?

2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 2297.42 g/mol, XLogP of 13.80, 35 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 161401601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).