2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one

C108H107Cl3N16O17S8 — CID 159552778

IUPAC2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3ccc4cc(C5=NCCN5C)ccc4c3=O)nc2)s1.O=C(Cc1ccc(-n2ccc3cc(NCCN4CCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C28H29ClN4O4S2.C27H27ClN4O5S2.C27H27ClN4O4S2.C26H24N4O4S2/c29-25-7-9-27(38-25)39(36,37)19-23(34)16-20-4-8-26(31-18-20)33-14-10-21-17-22(5-6-24(21)28(33)35)30-11-15-32-12-2-1-3-13-32;28-24-4-6-26(38-24)39(35,36)18-22(33)15-19-1-5-25(30-17-19)32-9-7-20-16-21(2-3-23(20)27(32)34)29-8-10-31-11-13-37-14-12-31;28-24-6-8-26(37-24)38(35,36)18-22(33)15-19-3-7-25(30-17-19)32-13-9-20-16-21(4-5-23(20)27(32)34)29-10-14-31-11-1-2-12-31;1-17-3-8-24(35-17)36(33,34)16-21(31)13-18-4-7-23(28-15-18)30-11-9-19-14-20(5-6-22(19)26(30)32)25-27-10-12-29(25)2/h4-10,14,17-18,30H,1-3,11-13,15-16,19H2;1-7,9,16-17,29H,8,10-15,18H2;3-9,13,16-17,29H,1-2,10-12,14-15,18H2;3-9,11,14-15H,10,12-13,16H2,1-2H3
InChIKeyMFPIJRSFEFCDLS-UHFFFAOYSA-N
MW2264.03 g/mol
LogP15.24
Rot. Bonds37

About 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one

2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one (PubChem CID 159552778) has the molecular formula C108H107Cl3N16O17S8 and a molecular weight of 2264.03 g/mol. Its IUPAC name is 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one
PubChem CID159552778
Molecular FormulaC108H107Cl3N16O17S8
Molecular Weight2264.03 g/mol
Exact Mass2260.48
IUPAC Name2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3ccc4cc(C5=NCCN5C)ccc4c3=O)nc2)s1.O=C(Cc1ccc(-n2ccc3cc(NCCN4CCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C28H29ClN4O4S2.C27H27ClN4O5S2.C27H27ClN4O4S2.C26H24N4O4S2/c29-25-7-9-27(38-25)39(36,37)19-23(34)16-20-4-8-26(31-18-20)33-14-10-21-17-22(5-6-24(21)28(33)35)30-11-15-32-12-2-1-3-13-32;28-24-4-6-26(38-24)39(35,36)18-22(33)15-19-1-5-25(30-17-19)32-9-7-20-16-21(2-3-23(20)27(32)34)29-8-10-31-11-13-37-14-12-31;28-24-6-8-26(37-24)38(35,36)18-22(33)15-19-3-7-25(30-17-19)32-13-9-20-16-21(4-5-23(20)27(32)34)29-10-14-31-11-1-2-12-31;1-17-3-8-24(35-17)36(33,34)16-21(31)13-18-4-7-23(28-15-18)30-11-9-19-14-20(5-6-22(19)26(30)32)25-27-10-12-29(25)2/h4-10,14,17-18,30H,1-3,11-13,15-16,19H2;1-7,9,16-17,29H,8,10-15,18H2;3-9,13,16-17,29H,1-2,10-12,14-15,18H2;3-9,11,14-15H,10,12-13,16H2,1-2H3
InChIKeyMFPIJRSFEFCDLS-UHFFFAOYSA-N
XLogP15.24
TPSA415.04 Ų
H-Bond Donors3
H-Bond Acceptors37
Rotatable Bonds37
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.03
LogP ≤ 515.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1037

Analyze 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

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
1-(5-Methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea
CID 91562800
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
6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione
CID 157077106

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one?
The IUPAC name of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one (CID 159552778) is 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one.
What is the SMILES notation for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one?
The canonical SMILES for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one is Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3ccc4cc(C5=NCCN5C)ccc4c3=O)nc2)s1.O=C(Cc1ccc(-n2ccc3cc(NCCN4CCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3cc(NCCN4CCCCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.O=C(Cc1ccc(-n2ccc3cc(NCCN4CCOCC4)ccc3c2=O)nc1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one?
The InChIKey is MFPIJRSFEFCDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S2.C27H27ClN4O5S2.C27H27ClN4O4S2.C26H24N4O4S2/c29-25-7-9-27(38-25)39(36,37)19-23(34)16-20-4-8-26(31-18-20)33-14-10-21-17-22(5-6-24(21)28(33)35)30-11-15-32-12-2-1-3-13-32;28-24-4-6-26(38-24)39(35,36)18-22(33)15-19-1-5-25(30-17-19)32-9-7-20-16-21(2-3-23(20)27(32)34)29-8-10-31-11-13-37-14-12-31;28-24-6-8-26(37-24)38(35,36)18-22(33)15-19-3-7-25(30-17-19)32-13-9-20-16-21(4-5-23(20)27(32)34)29-10-14-31-11-1-2-12-31;1-17-3-8-24(35-17)36(33,34)16-21(31)13-18-4-7-23(28-15-18)30-11-9-19-14-20(5-6-22(19)26(30)32)25-27-10-12-29(25)2/h4-10,14,17-18,30H,1-3,11-13,15-16,19H2;1-7,9,16-17,29H,8,10-15,18H2;3-9,13,16-17,29H,1-2,10-12,14-15,18H2;3-9,11,14-15H,10,12-13,16H2,1-2H3.
What are the key properties of 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one?
2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one has a molecular weight of 2264.03 g/mol, XLogP of 15.24, 37 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 159552778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).