2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one

C118H96Cl5N7O20S10 — CID 157494733

IUPAC2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one
SMILESCCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.Cc1ccc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.O=C(Cc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H21ClN2O4S2.C24H21ClN2O4S2.3C23H18ClNO4S2/c26-23-9-10-24(33-23)34(31,32)15-21(29)13-16-1-6-20(7-2-16)28-12-11-17-14-19(27-18-3-4-18)5-8-22(17)25(28)30;1-2-26-18-5-8-21-17(14-18)11-12-27(24(21)29)19-6-3-16(4-7-19)13-20(28)15-33(30,31)23-10-9-22(25)32-23;2*1-15-2-7-20-17(12-15)10-11-25(23(20)27)18-5-3-16(4-6-18)13-19(26)14-31(28,29)22-9-8-21(24)30-22;1-15-2-5-17-10-11-25(23(27)20(17)12-15)18-6-3-16(4-7-18)13-19(26)14-31(28,29)22-9-8-21(24)30-22/h1-2,5-12,14,18,27H,3-4,13,15H2;3-12,14,26H,2,13,15H2,1H3;3*2-12H,13-14H2,1H3
InChIKeyBXRRCFDOUHWZPG-UHFFFAOYSA-N
MW2430.03 g/mol
LogP23.39
Rot. Bonds34

About 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one

2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one (PubChem CID 157494733) has the molecular formula C118H96Cl5N7O20S10 and a molecular weight of 2430.03 g/mol. Its IUPAC name is 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one
PubChem CID157494733
Molecular FormulaC118H96Cl5N7O20S10
Molecular Weight2430.03 g/mol
Exact Mass2425.24
IUPAC Name2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one
SMILESCCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.Cc1ccc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.O=C(Cc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C25H21ClN2O4S2.C24H21ClN2O4S2.3C23H18ClNO4S2/c26-23-9-10-24(33-23)34(31,32)15-21(29)13-16-1-6-20(7-2-16)28-12-11-17-14-19(27-18-3-4-18)5-8-22(17)25(28)30;1-2-26-18-5-8-21-17(14-18)11-12-27(24(21)29)19-6-3-16(4-7-19)13-20(28)15-33(30,31)23-10-9-22(25)32-23;2*1-15-2-7-20-17(12-15)10-11-25(23(20)27)18-5-3-16(4-6-18)13-19(26)14-31(28,29)22-9-8-21(24)30-22;1-15-2-5-17-10-11-25(23(27)20(17)12-15)18-6-3-16(4-7-18)13-19(26)14-31(28,29)22-9-8-21(24)30-22/h1-2,5-12,14,18,27H,3-4,13,15H2;3-12,14,26H,2,13,15H2,1H3;3*2-12H,13-14H2,1H3
InChIKeyBXRRCFDOUHWZPG-UHFFFAOYSA-N
XLogP23.39
TPSA390.11 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002430.03
LogP ≤ 523.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Analyze 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one with MolForge

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Related Compounds

7-chloro-2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(methylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-(ethylamino)isoquinolin-1-one;8-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-3-methyl-1,1-dioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-9-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-N'-methyl-1-oxoisoquinoline-6-carboximidamide
CID 157193852
3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(cyclopropylamino)-2-methylquinazolin-4-one;bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,6-dimethylquinazolin-4-one);bis(3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,7-dimethylquinazolin-4-one);sulfur dioxide
CID 160887086
7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one
CID 159923786
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(ethylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea
CID 162222386
2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(cyclopropylmethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-[2-(dimethylamino)ethylamino]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-(propylamino)isoquinolin-1-one
CID 159527562
6-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one
CID 159930568
2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-1-one
CID 159018288
2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methyl-4-phenylisoquinolin-1-one
CID 159546243
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 20799951
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
CID 20799673
3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazoline-2,4-dione
CID 157416669
6-bromo-3-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(methylamino)quinazolin-4-one
CID 157382634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one?
The IUPAC name of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one (CID 157494733) is 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one.
What is the SMILES notation for 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one?
The canonical SMILES for 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one is CCNc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.Cc1ccc2c(=O)n(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.Cc1ccc2ccn(-c3ccc(CC(=O)CS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2c1.O=C(Cc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)cc1)CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one?
The InChIKey is BXRRCFDOUHWZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S2.C24H21ClN2O4S2.3C23H18ClNO4S2/c26-23-9-10-24(33-23)34(31,32)15-21(29)13-16-1-6-20(7-2-16)28-12-11-17-14-19(27-18-3-4-18)5-8-22(17)25(28)30;1-2-26-18-5-8-21-17(14-18)11-12-27(24(21)29)19-6-3-16(4-7-19)13-20(28)15-33(30,31)23-10-9-22(25)32-23;2*1-15-2-7-20-17(12-15)10-11-25(23(20)27)18-5-3-16(4-6-18)13-19(26)14-31(28,29)22-9-8-21(24)30-22;1-15-2-5-17-10-11-25(23(27)20(17)12-15)18-6-3-16(4-7-18)13-19(26)14-31(28,29)22-9-8-21(24)30-22/h1-2,5-12,14,18,27H,3-4,13,15H2;3-12,14,26H,2,13,15H2,1H3;3*2-12H,13-14H2,1H3.
What are the key properties of 2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one?
2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one has a molecular weight of 2430.03 g/mol, XLogP of 23.39, 34 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]-6-(cyclopropylamino)isoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(ethylamino)isoquinolin-1-one;bis(2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-methylisoquinolin-1-one);2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one is sourced from PubChem (CID 157494733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).