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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one

C106H98Cl4N14O19S8 — CID 159078401

IUPAC2-[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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one
SMILESCc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN3CCCC3)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.O=C(Cc1ccc(-n2ccc3cc4c(cc3c2=O)CC=N4)nc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C29H29ClN4O6S2.C29H29ClN4O5S2.C25H24ClN3O4S2.C23H16ClN3O4S2/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;1-19-4-6-22-23(14-19)24(28(36)31-10-13-33-11-2-3-12-33)17-34(29(22)37)26-8-5-20(16-32-26)15-21(35)18-41(38,39)27-9-7-25(30)40-27;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;24-20-2-4-22(32-20)33(30,31)13-17(28)9-14-1-3-21(26-12-14)27-8-6-15-11-19-16(5-7-25-19)10-18(15)23(27)29/h2-7,14,16-17H,8-13,15,18H2,1H3,(H,31,36);4-9,14,16-17H,2-3,10-13,15,18H2,1H3,(H,31,36);4-10,12,14H,11,13,15H2,1-3H3;1-4,6-8,10-12H,5,9,13H2
InChIKeyKANREMDURIHAKU-UHFFFAOYSA-N
MW2270.38 g/mol
LogP14.88
Rot. Bonds34

About 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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one

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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one (PubChem CID 159078401) has the molecular formula C106H98Cl4N14O19S8 and a molecular weight of 2270.38 g/mol. Its IUPAC name is 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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one.

Molecular Properties

Compound Name2-[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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one
PubChem CID159078401
Molecular FormulaC106H98Cl4N14O19S8
Molecular Weight2270.38 g/mol
Exact Mass2266.37
IUPAC Name2-[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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one
SMILESCc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN3CCCC3)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.O=C(Cc1ccc(-n2ccc3cc4c(cc3c2=O)CC=N4)nc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C29H29ClN4O6S2.C29H29ClN4O5S2.C25H24ClN3O4S2.C23H16ClN3O4S2/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;1-19-4-6-22-23(14-19)24(28(36)31-10-13-33-11-2-3-12-33)17-34(29(22)37)26-8-5-20(16-32-26)15-21(35)18-41(38,39)27-9-7-25(30)40-27;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;24-20-2-4-22(32-20)33(30,31)13-17(28)9-14-1-3-21(26-12-14)27-8-6-15-11-19-16(5-7-25-19)10-18(15)23(27)29/h2-7,14,16-17H,8-13,15,18H2,1H3,(H,31,36);4-9,14,16-17H,2-3,10-13,15,18H2,1H3,(H,31,36);4-10,12,14H,11,13,15H2,1-3H3;1-4,6-8,10-12H,5,9,13H2
InChIKeyKANREMDURIHAKU-UHFFFAOYSA-N
XLogP14.88
TPSA433.91 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds34
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002270.38
LogP ≤ 514.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Analyze 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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

1-(5-Chlorothiophen-2-yl)sulfonyl-3-[6-[7-(dimethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(ethylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfanyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]-3-pyridinyl]urea
CID 157933081
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea
CID 158866739
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2,6-difluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-methylphenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione;1-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-5-phenylpyridin-2-one
CID 158961422
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea
CID 159050680
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea
CID 160215790
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea
CID 161518845
3-[2-chloro-6-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[2,6-difluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione;3-[3-fluoro-5-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-2-pyridinyl]-7-methyl-1H-quinazoline-2,4-dione;3-[2-fluoro-4-(2-oxo-3-thiophen-2-ylsulfonylpropyl)-6-(trifluoromethyl)phenyl]-7-methyl-1H-quinazoline-2,4-dione;7-methyl-3-[5-(2-oxo-3-thiophen-2-ylsulfonylpropyl)pyrazin-2-yl]-1H-quinazoline-2,4-dione
CID 162247260
1-[5-[(4-Acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167607476
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea
CID 90933222
3-[5-[3-(5-Chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)quinazolin-4-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)quinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylquinazolin-4-one)
CID 157065031
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-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
CID 157073850
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(4,5-dihydro-1,3-oxazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2-pyrrolidin-1-ylethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2,4-dioxo-1,6,7,8-tetrahydropyrrolo[3,2-g]quinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2,4-dioxo-1,7,8,9-tetrahydropyrrolo[2,3-h]quinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(1-methyl-4,5-dihydroimidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea
CID 157079851

Frequently Asked Questions

What is the IUPAC name of 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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one?
The IUPAC name of 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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one (CID 159078401) is 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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one.
What is the SMILES notation for 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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one?
The canonical SMILES for 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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one is Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cn3)cc(C(=O)NCCN3CCCC3)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.O=C(Cc1ccc(-n2ccc3cc4c(cc3c2=O)CC=N4)nc1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one?
The InChIKey is KANREMDURIHAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O6S2.C29H29ClN4O5S2.C25H24ClN3O4S2.C23H16ClN3O4S2/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;1-19-4-6-22-23(14-19)24(28(36)31-10-13-33-11-2-3-12-33)17-34(29(22)37)26-8-5-20(16-32-26)15-21(35)18-41(38,39)27-9-7-25(30)40-27;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;24-20-2-4-22(32-20)33(30,31)13-17(28)9-14-1-3-21(26-12-14)27-8-6-15-11-19-16(5-7-25-19)10-18(15)23(27)29/h2-7,14,16-17H,8-13,15,18H2,1H3,(H,31,36);4-9,14,16-17H,2-3,10-13,15,18H2,1H3,(H,31,36);4-10,12,14H,11,13,15H2,1-3H3;1-4,6-8,10-12H,5,9,13H2.
What are the key properties of 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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one?
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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one has a molecular weight of 2270.38 g/mol, XLogP of 14.88, 34 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one is sourced from PubChem (CID 159078401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).