1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea

C123H114N22O22S10 — CID 157326322

About 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea

1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea (PubChem CID 157326322) has the molecular formula C123H114N22O22S10 and a molecular weight of 2573.07 g/mol. Its IUPAC name is 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
• PubChem CID: 157326322
• Molecular Formula: C123H114N22O22S10
• Molecular Weight: 2573.07 g/mol
• Exact Mass: 2570.57
• IUPAC Name: 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4c5c(ccc4c3=O)NCC5)cc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(C5=NCCN5C)ccc4c3=O)cc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(C5=NCCO5)ccc4c3=O)cc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(NCCCN5CCOCC5)ccc4c3=O)cc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5c(cc4c3=O)CCN5)cc2)s1
• InChI: InChI=1S/C28H31N5O5S2.C25H23N5O4S2.C24H20N4O5S2.2C23H20N4O4S2/c1-20-3-10-26(39-20)40(36,37)31-28(35)30-22-4-7-24(8-5-22)33-14-11-21-19-23(6-9-25(21)27(33)34)29-12-2-13-32-15-17-38-18-16-32;1-16-3-10-22(35-16)36(33,34)28-25(32)27-19-5-7-20(8-6-19)30-13-11-17-15-18(4-9-21(17)24(30)31)23-26-12-14-29(23)2;1-15-2-9-21(34-15)35(31,32)27-24(30)26-18-4-6-19(7-5-18)28-12-10-16-14-17(22-25-11-13-33-22)3-8-20(16)23(28)29;1-14-2-9-21(32-14)33(30,31)26-23(29)25-15-3-5-16(6-4-15)27-13-11-17-18-10-12-24-20(18)8-7-19(17)22(27)28;1-14-2-7-21(32-14)33(30,31)26-23(29)25-17-3-5-18(6-4-17)27-11-9-15-13-20-16(8-10-24-20)12-19(15)22(27)28/h3-11,14,19,29H,2,12-13,15-18H2,1H3,(H2,30,31,35);3-11,13,15H,12,14H2,1-2H3,(H2,27,28,32);2-10,12,14H,11,13H2,1H3,(H2,26,27,30);2-9,11,13,24H,10,12H2,1H3,(H2,25,26,29);2-7,9,11-13,24H,8,10H2,1H3,(H2,25,26,29)
• InChIKey: BETMQGQIKLVLOF-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 572.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2573.07
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?

The IUPAC name of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea (CID 157326322) is 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea.

What is the SMILES notation for 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?

The canonical SMILES for 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4c5c(ccc4c3=O)NCC5)cc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(C5=NCCN5C)ccc4c3=O)cc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(C5=NCCO5)ccc4c3=O)cc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(NCCCN5CCOCC5)ccc4c3=O)cc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc5c(cc4c3=O)CCN5)cc2)s1.

What is the InChIKey of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?

The InChIKey is BETMQGQIKLVLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S2.C25H23N5O4S2.C24H20N4O5S2.2C23H20N4O4S2/c1-20-3-10-26(39-20)40(36,37)31-28(35)30-22-4-7-24(8-5-22)33-14-11-21-19-23(6-9-25(21)27(33)34)29-12-2-13-32-15-17-38-18-16-32;1-16-3-10-22(35-16)36(33,34)28-25(32)27-19-5-7-20(8-6-19)30-13-11-17-15-18(4-9-21(17)24(30)31)23-26-12-14-29(23)2;1-15-2-9-21(34-15)35(31,32)27-24(30)26-18-4-6-19(7-5-18)28-12-10-16-14-17(22-25-11-13-33-22)3-8-20(16)23(28)29;1-14-2-9-21(32-14)33(30,31)26-23(29)25-15-3-5-16(6-4-15)27-13-11-17-18-10-12-24-20(18)8-7-19(17)22(27)28;1-14-2-7-21(32-14)33(30,31)26-23(29)25-17-3-5-18(6-4-17)27-11-9-15-13-20-16(8-10-24-20)12-19(15)22(27)28/h3-11,14,19,29H,2,12-13,15-18H2,1H3,(H2,30,31,35);3-11,13,15H,12,14H2,1-2H3,(H2,27,28,32);2-10,12,14H,11,13H2,1H3,(H2,26,27,30);2-9,11,13,24H,10,12H2,1H3,(H2,25,26,29);2-7,9,11-13,24H,8,10H2,1H3,(H2,25,26,29).

What are the key properties of 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?

1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea has a molecular weight of 2573.07 g/mol, XLogP of 18.89, 27 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(6-oxo-2,3-dihydro-1H-pyrrolo[3,2-f]isoquinolin-7-yl)phenyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea is sourced from PubChem (CID 157326322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).