2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

C98H97Cl4N25O21S9 — CID 160502396

About 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 160502396) has the molecular formula C98H97Cl4N25O21S9 and a molecular weight of 2391.42 g/mol. Its IUPAC name is 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 160502396
• Molecular Formula: C98H97Cl4N25O21S9
• Molecular Weight: 2391.42 g/mol
• Exact Mass: 2387.35
• IUPAC Name: 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(CN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(S(C)(=O)=O)c2c1
• InChI: InChI=1S/C27H28ClN7O6S2.C27H28ClN7O5S2.C23H23ClN6O4S2.C21H18ClN5O6S3/c1-29-17-2-4-19-20(14-17)21(25(36)30-8-9-34-10-12-41-13-11-34)16-35(26(19)37)23-6-3-18(15-31-23)32-27(38)33-43(39,40)24-7-5-22(28)42-24;1-29-17-4-6-19-20(14-17)21(25(36)30-10-13-34-11-2-3-12-34)16-35(26(19)37)23-8-5-18(15-31-23)32-27(38)33-42(39,40)24-9-7-22(28)41-24;1-25-15-4-6-17-18(10-15)14(12-29(2)3)13-30(22(17)31)20-8-5-16(11-26-20)27-23(32)28-36(33,34)21-9-7-19(24)35-21;1-23-12-3-5-14-15(9-12)16(35(2,30)31)11-27(20(14)28)18-7-4-13(10-24-18)25-21(29)26-36(32,33)19-8-6-17(22)34-19/h2-7,14-16,29H,8-13H2,1H3,(H,30,36)(H2,32,33,38);4-9,14-16,29H,2-3,10-13H2,1H3,(H,30,36)(H2,32,33,38);4-11,13,25H,12H2,1-3H3,(H2,27,28,32);3-11,23H,1-2H3,(H2,25,26,29)
• InChIKey: QRYKVQDYEHYMOX-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 600.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 31
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2391.42
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (CID 160502396) is 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

What is the SMILES notation for 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The canonical SMILES for 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(CN(C)C)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(S(C)(=O)=O)c2c1.

What is the InChIKey of 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The InChIKey is QRYKVQDYEHYMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O6S2.C27H28ClN7O5S2.C23H23ClN6O4S2.C21H18ClN5O6S3/c1-29-17-2-4-19-20(14-17)21(25(36)30-8-9-34-10-12-41-13-11-34)16-35(26(19)37)23-6-3-18(15-31-23)32-27(38)33-43(39,40)24-7-5-22(28)42-24;1-29-17-4-6-19-20(14-17)21(25(36)30-10-13-34-11-2-3-12-34)16-35(26(19)37)23-8-5-18(15-31-23)32-27(38)33-42(39,40)24-9-7-22(28)41-24;1-25-15-4-6-17-18(10-15)14(12-29(2)3)13-30(22(17)31)20-8-5-16(11-26-20)27-23(32)28-36(33,34)21-9-7-19(24)35-21;1-23-12-3-5-14-15(9-12)16(35(2,30)31)11-27(20(14)28)18-7-4-13(10-24-18)25-21(29)26-36(32,33)19-8-6-17(22)34-19/h2-7,14-16,29H,8-13H2,1H3,(H,30,36)(H2,32,33,38);4-9,14-16,29H,2-3,10-13H2,1H3,(H,30,36)(H2,32,33,38);4-11,13,25H,12H2,1-3H3,(H2,27,28,32);3-11,23H,1-2H3,(H2,25,26,29).

What are the key properties of 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 2391.42 g/mol, XLogP of 12.96, 31 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 160502396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).