1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea

C110H85Cl6F3N22O22S11 — CID 157235780

IUPAC1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea
SMILESC/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4)ccc3cc2N1.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H19ClN4O4S2.C22H16ClF3N4O4S2.C22H16ClN5O6S3.C22H18ClN5O4S2.C21H16Cl2N4O4S2/c24-20-9-10-21(33-20)34(31,32)27-23(30)26-16-3-6-18(7-4-16)28-12-11-14-13-17(25-15-1-2-15)5-8-19(14)22(28)29;23-18-7-8-19(35-18)36(33,34)29-21(32)28-14-1-4-16(5-2-14)30-10-9-13-11-15(27-12-22(24,25)26)3-6-17(13)20(30)31;1-12-24-17-10-13-8-9-28(21(29)16(13)11-18(17)36(31,32)26-12)15-4-2-14(3-5-15)25-22(30)27-37(33,34)20-7-6-19(23)35-20;1-25-20(24)14-2-7-17-13(12-14)10-11-28(21(17)29)16-5-3-15(4-6-16)26-22(30)27-34(31,32)19-9-8-18(23)33-19;1-24-17-10-12-8-9-27(20(28)15(12)11-16(17)22)14-4-2-13(3-5-14)25-21(29)26-33(30,31)19-7-6-18(23)32-19/h3-13,15,25H,1-2H2,(H2,26,27,30);1-11,27H,12H2,(H2,28,29,32);2-11H,1H3,(H,24,26)(H2,25,27,30);2-12H,1H3,(H2,24,25)(H2,26,27,30);2-11,24H,1H3,(H2,25,26,29)
InChIKeyAUPSIFNETYDOET-UHFFFAOYSA-N
MW2689.47 g/mol
LogP22.19
Rot. Bonds26

About 1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea

1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea (PubChem CID 157235780) has the molecular formula C110H85Cl6F3N22O22S11 and a molecular weight of 2689.47 g/mol. Its IUPAC name is 1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea
PubChem CID157235780
Molecular FormulaC110H85Cl6F3N22O22S11
Molecular Weight2689.47 g/mol
Exact Mass2684.12
IUPAC Name1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea
SMILESC/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4)ccc3cc2N1.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H19ClN4O4S2.C22H16ClF3N4O4S2.C22H16ClN5O6S3.C22H18ClN5O4S2.C21H16Cl2N4O4S2/c24-20-9-10-21(33-20)34(31,32)27-23(30)26-16-3-6-18(7-4-16)28-12-11-14-13-17(25-15-1-2-15)5-8-19(14)22(28)29;23-18-7-8-19(35-18)36(33,34)29-21(32)28-14-1-4-16(5-2-14)30-10-9-13-11-15(27-12-22(24,25)26)3-6-17(13)20(30)31;1-12-24-17-10-13-8-9-28(21(29)16(13)11-18(17)36(31,32)26-12)15-4-2-14(3-5-15)25-22(30)27-37(33,34)20-7-6-19(23)35-20;1-25-20(24)14-2-7-17-13(12-14)10-11-28(21(17)29)16-5-3-15(4-6-16)26-22(30)27-34(31,32)19-9-8-18(23)33-19;1-24-17-10-12-8-9-27(20(28)15(12)11-16(17)22)14-4-2-13(3-5-14)25-21(29)26-33(30,31)19-7-6-18(23)32-19/h3-13,15,25H,1-2H2,(H2,26,27,30);1-11,27H,12H2,(H2,28,29,32);2-11H,1H3,(H,24,26)(H2,25,27,30);2-12H,1H3,(H2,24,25)(H2,26,27,30);2-11,24H,1H3,(H2,25,26,29)
InChIKeyAUPSIFNETYDOET-UHFFFAOYSA-N
XLogP22.19
TPSA619.35 Ų
H-Bond Donors15
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002689.47
LogP ≤ 522.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea (CID 157235780) is 1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea is C/N=C(\N)c1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)ccc2c1.CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4)ccc3cc2N1.CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1Cl.O=C(Nc1ccc(-n2ccc3cc(NC4CC4)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(NCC(F)(F)F)ccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?
The InChIKey is AUPSIFNETYDOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S2.C22H16ClF3N4O4S2.C22H16ClN5O6S3.C22H18ClN5O4S2.C21H16Cl2N4O4S2/c24-20-9-10-21(33-20)34(31,32)27-23(30)26-16-3-6-18(7-4-16)28-12-11-14-13-17(25-15-1-2-15)5-8-19(14)22(28)29;23-18-7-8-19(35-18)36(33,34)29-21(32)28-14-1-4-16(5-2-14)30-10-9-13-11-15(27-12-22(24,25)26)3-6-17(13)20(30)31;1-12-24-17-10-13-8-9-28(21(29)16(13)11-18(17)36(31,32)26-12)15-4-2-14(3-5-15)25-22(30)27-37(33,34)20-7-6-19(23)35-20;1-25-20(24)14-2-7-17-13(12-14)10-11-28(21(17)29)16-5-3-15(4-6-16)26-22(30)27-34(31,32)19-9-8-18(23)33-19;1-24-17-10-12-8-9-27(20(28)15(12)11-16(17)22)14-4-2-13(3-5-14)25-21(29)26-33(30,31)19-7-6-18(23)32-19/h3-13,15,25H,1-2H2,(H2,26,27,30);1-11,27H,12H2,(H2,28,29,32);2-11H,1H3,(H,24,26)(H2,25,27,30);2-12H,1H3,(H2,24,25)(H2,26,27,30);2-11,24H,1H3,(H2,25,26,29).
What are the key properties of 1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea?
1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea has a molecular weight of 2689.47 g/mol, XLogP of 22.19, 26 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(3-methyl-1,1,9-trioxo-4H-pyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 157235780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).