1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C139H95Cl12N27O24S13 — CID 157144561

About 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 157144561) has the molecular formula C139H95Cl12N27O24S13 and a molecular weight of 3369.76 g/mol. Its IUPAC name is 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• PubChem CID: 157144561
• Molecular Formula: C139H95Cl12N27O24S13
• Molecular Weight: 3369.76 g/mol
• Exact Mass: 3360.97
• IUPAC Name: 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
• SMILES: CN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4Cl)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cc(-c3ccccc3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cc(-c3ccncc3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C27H20Cl2N4O4S2.C26H19Cl2N5O4S2.C23H18Cl2N4O4S2.2C21H13Cl2N5O4S2.C21H12Cl2N4O4S3/c1-30-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-33(26(19)34)23-10-8-18(14-22(23)28)31-27(35)32-39(36,37)25-12-11-24(29)38-25;1-29-16-2-4-18-19(12-16)20(15-8-10-30-11-9-15)14-33(25(18)34)22-5-3-17(13-21(22)27)31-26(35)32-39(36,37)24-7-6-23(28)38-24;1-28-11-14-8-13-6-7-29(22(30)17(13)9-15(14)12-28)19-3-2-16(10-18(19)24)26-23(31)27-35(32,33)21-5-4-20(25)34-21;2*22-14-8-12(26-21(30)27-34(31,32)19-4-3-18(23)33-19)1-2-17(14)28-6-5-11-7-15-16(25-10-24-15)9-13(11)20(28)29;22-14-8-12(25-21(29)26-34(30,31)19-4-3-18(23)33-19)1-2-16(14)27-6-5-11-7-15-17(32-10-24-15)9-13(11)20(27)28/h2-15,30H,1H3,(H2,31,32,35);2-14,29H,1H3,(H2,31,32,35);2-10H,11-12H2,1H3,(H2,26,27,31);2*1-10H,(H,24,25)(H2,26,27,30);1-10H,(H2,25,26,29)
• InChIKey: AKOGVVUKIFXSBF-UHFFFAOYSA-N
• XLogP: 32.34
• TPSA: 694.06 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 44
• Rotatable Bonds: 28
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3369.76
LogP ≤ 5	32.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 157144561) is 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is CN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cc4Cl)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cc(-c3ccccc3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cc(-c3ccncc3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

The InChIKey is AKOGVVUKIFXSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O4S2.C26H19Cl2N5O4S2.C23H18Cl2N4O4S2.2C21H13Cl2N5O4S2.C21H12Cl2N4O4S3/c1-30-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-33(26(19)34)23-10-8-18(14-22(23)28)31-27(35)32-39(36,37)25-12-11-24(29)38-25;1-29-16-2-4-18-19(12-16)20(15-8-10-30-11-9-15)14-33(25(18)34)22-5-3-17(13-21(22)27)31-26(35)32-39(36,37)24-7-6-23(28)38-24;1-28-11-14-8-13-6-7-29(22(30)17(13)9-15(14)12-28)19-3-2-16(10-18(19)24)26-23(31)27-35(32,33)21-5-4-20(25)34-21;2*22-14-8-12(26-21(30)27-34(31,32)19-4-3-18(23)33-19)1-2-17(14)28-6-5-11-7-15-16(25-10-24-15)9-13(11)20(28)29;22-14-8-12(25-21(29)26-34(30,31)19-4-3-18(23)33-19)1-2-16(14)27-6-5-11-7-15-17(32-10-24-15)9-13(11)20(27)28/h2-15,30H,1H3,(H2,31,32,35);2-14,29H,1H3,(H2,31,32,35);2-10H,11-12H2,1H3,(H2,26,27,31);2*1-10H,(H,24,25)(H2,26,27,30);1-10H,(H2,25,26,29).

What are the key properties of 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?

1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 3369.76 g/mol, XLogP of 32.34, 28 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;bis(1-[3-chloro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea);1-[3-chloro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 157144561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).