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

C108H103Cl4N9O21S9 — CID 157326206

IUPAC2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN(C)C)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN3CCOCC3)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(CN(C)C)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(S(C)(=O)=O)c2c1
InChIInChI=1S/C30H30ClN3O6S2.C28H28ClN3O5S2.C26H25ClN2O4S2.C24H20ClNO6S3/c1-20-2-7-24-25(16-20)26(29(36)32-10-11-33-12-14-40-15-13-33)18-34(30(24)37)22-5-3-21(4-6-22)17-23(35)19-42(38,39)28-9-8-27(31)41-28;1-18-4-9-22-23(14-18)24(27(34)30-12-13-31(2)3)16-32(28(22)35)20-7-5-19(6-8-20)15-21(33)17-39(36,37)26-11-10-25(29)38-26;1-17-4-9-22-23(12-17)19(14-28(2)3)15-29(26(22)31)20-7-5-18(6-8-20)13-21(30)16-35(32,33)25-11-10-24(27)34-25;1-15-3-8-19-20(11-15)21(34(2,29)30)13-26(24(19)28)17-6-4-16(5-7-17)12-18(27)14-35(31,32)23-10-9-22(25)33-23/h2-9,16,18H,10-15,17,19H2,1H3,(H,32,36);4-11,14,16H,12-13,15,17H2,1-3H3,(H,30,34);4-12,15H,13-14,16H2,1-3H3;3-11,13H,12,14H2,1-2H3
InChIKeyBETCXSOSHINKDD-UHFFFAOYSA-N
MW2293.47 g/mol
LogP16.22
Rot. Bonds35

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

2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 157326206) has the molecular formula C108H103Cl4N9O21S9 and a molecular weight of 2293.47 g/mol. Its IUPAC name is 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID157326206
Molecular FormulaC108H103Cl4N9O21S9
Molecular Weight2293.47 g/mol
Exact Mass2289.35
IUPAC Name2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN(C)C)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN3CCOCC3)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(CN(C)C)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(S(C)(=O)=O)c2c1
InChIInChI=1S/C30H30ClN3O6S2.C28H28ClN3O5S2.C26H25ClN2O4S2.C24H20ClNO6S3/c1-20-2-7-24-25(16-20)26(29(36)32-10-11-33-12-14-40-15-13-33)18-34(30(24)37)22-5-3-21(4-6-22)17-23(35)19-42(38,39)28-9-8-27(31)41-28;1-18-4-9-22-23(14-18)24(27(34)30-12-13-31(2)3)16-32(28(22)35)20-7-5-19(6-8-20)15-21(33)17-39(36,37)26-11-10-25(29)38-26;1-17-4-9-22-23(12-17)19(14-28(2)3)15-29(26(22)31)20-7-5-18(6-8-20)13-21(30)16-35(32,33)25-11-10-24(27)34-25;1-15-3-8-19-20(11-15)21(34(2,29)30)13-26(24(19)28)17-6-4-16(5-7-17)12-18(27)14-35(31,32)23-10-9-22(25)33-23/h2-9,16,18H,10-15,17,19H2,1H3,(H,32,36);4-11,14,16H,12-13,15,17H2,1-3H3,(H,30,34);4-12,15H,13-14,16H2,1-3H3;3-11,13H,12,14H2,1-2H3
InChIKeyBETCXSOSHINKDD-UHFFFAOYSA-N
XLogP16.22
TPSA404.13 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002293.47
LogP ≤ 516.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide (CID 157326206) is 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide is Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN(C)C)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN3CCOCC3)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(CN(C)C)c2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)cc(S(C)(=O)=O)c2c1.
What is the InChIKey of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is BETCXSOSHINKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O6S2.C28H28ClN3O5S2.C26H25ClN2O4S2.C24H20ClNO6S3/c1-20-2-7-24-25(16-20)26(29(36)32-10-11-33-12-14-40-15-13-33)18-34(30(24)37)22-5-3-21(4-6-22)17-23(35)19-42(38,39)28-9-8-27(31)41-28;1-18-4-9-22-23(14-18)24(27(34)30-12-13-31(2)3)16-32(28(22)35)20-7-5-19(6-8-20)15-21(33)17-39(36,37)26-11-10-25(29)38-26;1-17-4-9-22-23(12-17)19(14-28(2)3)15-29(26(22)31)20-7-5-18(6-8-20)13-21(30)16-35(32,33)25-11-10-24(27)34-25;1-15-3-8-19-20(11-15)21(34(2,29)30)13-26(24(19)28)17-6-4-16(5-7-17)12-18(27)14-35(31,32)23-10-9-22(25)33-23/h2-9,16,18H,10-15,17,19H2,1H3,(H,32,36);4-11,14,16H,12-13,15,17H2,1-3H3,(H,30,34);4-12,15H,13-14,16H2,1-3H3;3-11,13H,12,14H2,1-2H3.
What are the key properties of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide?
2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 2293.47 g/mol, XLogP of 16.22, 35 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 157326206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).