1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide

C141H110F6N28O25S13 — CID 157069572

About 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide

1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide (PubChem CID 157069572) has the molecular formula C141H110F6N28O25S13 and a molecular weight of 3127.46 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
• PubChem CID: 157069572
• Molecular Formula: C141H110F6N28O25S13
• Molecular Weight: 3127.46 g/mol
• Exact Mass: 3124.45
• IUPAC Name: 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
• SMILES: CN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5cccs5)cc4F)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(-c3ccccc3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCCC3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C28H29FN6O5S2.C27H21FN4O4S2.C23H19FN4O4S2.2C21H14FN5O4S2.C21H13FN4O4S3/c1-30-18-6-8-20-21(15-18)22(26(36)31-10-13-34-11-2-3-12-34)17-35(27(20)37)24-9-7-19(16-23(24)29)32-28(38)33-42(39,40)25-5-4-14-41-25;1-29-18-9-11-20-21(14-18)22(17-6-3-2-4-7-17)16-32(26(20)33)24-12-10-19(15-23(24)28)30-27(34)31-38(35,36)25-8-5-13-37-25;1-27-12-15-9-14-6-7-28(22(29)18(14)10-16(15)13-27)20-5-4-17(11-19(20)24)25-23(30)26-34(31,32)21-3-2-8-33-21;2*22-15-9-13(25-21(29)26-33(30,31)19-2-1-7-32-19)3-4-18(15)27-6-5-12-8-16-17(24-11-23-16)10-14(12)20(27)28;22-15-9-13(24-21(28)25-33(29,30)19-2-1-7-31-19)3-4-17(15)26-6-5-12-8-16-18(32-11-23-16)10-14(12)20(26)27/h4-9,14-17,30H,2-3,10-13H2,1H3,(H,31,36)(H2,32,33,38);2-16,29H,1H3,(H2,30,31,34);2-11H,12-13H2,1H3,(H2,25,26,30);2*1-11H,(H,23,24)(H2,25,26,29);1-11H,(H2,24,25,28)
• InChIKey: ACGOPEJGNPCBEM-UHFFFAOYSA-N
• XLogP: 24.09
• TPSA: 713.51 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 45
• Rotatable Bonds: 31
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3127.46
LogP ≤ 5	24.09
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?

The IUPAC name of 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide (CID 157069572) is 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide.

What is the SMILES notation for 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?

The canonical SMILES for 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide is CN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5cccs5)cc4F)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(-c3ccccc3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCCC3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1.

What is the InChIKey of 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?

The InChIKey is ACGOPEJGNPCBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O5S2.C27H21FN4O4S2.C23H19FN4O4S2.2C21H14FN5O4S2.C21H13FN4O4S3/c1-30-18-6-8-20-21(15-18)22(26(36)31-10-13-34-11-2-3-12-34)17-35(27(20)37)24-9-7-19(16-23(24)29)32-28(38)33-42(39,40)25-5-4-14-41-25;1-29-18-9-11-20-21(14-18)22(17-6-3-2-4-7-17)16-32(26(20)33)24-12-10-19(15-23(24)28)30-27(34)31-38(35,36)25-8-5-13-37-25;1-27-12-15-9-14-6-7-28(22(29)18(14)10-16(15)13-27)20-5-4-17(11-19(20)24)25-23(30)26-34(31,32)21-3-2-8-33-21;2*22-15-9-13(25-21(29)26-33(30,31)19-2-1-7-32-19)3-4-18(15)27-6-5-12-8-16-17(24-11-23-16)10-14(12)20(27)28;22-15-9-13(24-21(28)25-33(29,30)19-2-1-7-31-19)3-4-17(15)26-6-5-12-8-16-18(32-11-23-16)10-14(12)20(26)27/h4-9,14-17,30H,2-3,10-13H2,1H3,(H,31,36)(H2,32,33,38);2-16,29H,1H3,(H2,30,31,34);2-11H,12-13H2,1H3,(H2,25,26,30);2*1-11H,(H,23,24)(H2,25,26,29);1-11H,(H2,24,25,28).

What are the key properties of 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?

1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide has a molecular weight of 3127.46 g/mol, XLogP of 24.09, 31 rotatable bonds, 17 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 157069572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).