2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea

C119H99Cl5N26O23S11 — CID 157109305

About 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea

2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea (PubChem CID 157109305) has the molecular formula C119H99Cl5N26O23S11 and a molecular weight of 2791.26 g/mol. Its IUPAC name is 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea.

Molecular Properties

• Compound Name: 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
• PubChem CID: 157109305
• Molecular Formula: C119H99Cl5N26O23S11
• Molecular Weight: 2791.26 g/mol
• Exact Mass: 2786.27
• IUPAC Name: 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
• SMILES: CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN3CCOCC3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C28H29ClN6O6S2.C28H29ClN6O5S2.2C21H14ClN5O4S2.C21H13ClN4O4S3/c1-30-19-4-7-21-22(16-19)23(26(36)31-10-11-34-12-14-41-15-13-34)17-35(27(21)37)20-5-2-18(3-6-20)32-28(38)33-43(39,40)25-9-8-24(29)42-25;1-30-19-6-9-21-22(16-19)23(26(36)31-12-15-34-13-2-3-14-34)17-35(27(21)37)20-7-4-18(5-8-20)32-28(38)33-42(39,40)25-11-10-24(29)41-25;2*22-18-5-6-19(32-18)33(30,31)26-21(29)25-13-1-3-14(4-2-13)27-8-7-12-9-16-17(24-11-23-16)10-15(12)20(27)28;22-18-5-6-19(32-18)33(29,30)25-21(28)24-13-1-3-14(4-2-13)26-8-7-12-9-16-17(31-11-23-16)10-15(12)20(26)27/h2-9,16-17,30H,10-15H2,1H3,(H,31,36)(H2,32,33,38);4-11,16-17,30H,2-3,12-15H2,1H3,(H,31,36)(H2,32,33,38);2*1-11H,(H,23,24)(H2,25,26,29);1-11H,(H2,24,25,28)
• InChIKey: AGQSJFOJHGHZHH-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 654.57 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 41
• Rotatable Bonds: 30
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2791.26
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?

The IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea (CID 157109305) is 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea.

What is the SMILES notation for 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?

The canonical SMILES for 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)cc(C(=O)NCCN3CCOCC3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?

The InChIKey is AGQSJFOJHGHZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O6S2.C28H29ClN6O5S2.2C21H14ClN5O4S2.C21H13ClN4O4S3/c1-30-19-4-7-21-22(16-19)23(26(36)31-10-11-34-12-14-41-15-13-34)17-35(27(21)37)20-5-2-18(3-6-20)32-28(38)33-43(39,40)25-9-8-24(29)42-25;1-30-19-6-9-21-22(16-19)23(26(36)31-12-15-34-13-2-3-14-34)17-35(27(21)37)20-7-4-18(5-8-20)32-28(38)33-42(39,40)25-11-10-24(29)41-25;2*22-18-5-6-19(32-18)33(30,31)26-21(29)25-13-1-3-14(4-2-13)27-8-7-12-9-16-17(24-11-23-16)10-15(12)20(27)28;22-18-5-6-19(32-18)33(29,30)25-21(28)24-13-1-3-14(4-2-13)26-8-7-12-9-16-17(31-11-23-16)10-15(12)20(26)27/h2-9,16-17,30H,10-15H2,1H3,(H,31,36)(H2,32,33,38);4-11,16-17,30H,2-3,12-15H2,1H3,(H,31,36)(H2,32,33,38);2*1-11H,(H,23,24)(H2,25,26,29);1-11H,(H2,24,25,28).

What are the key properties of 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea?

2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea has a molecular weight of 2791.26 g/mol, XLogP of 20.41, 30 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea is sourced from PubChem (CID 157109305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).