5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
C115H115ClF3N27O12S6 — CID 158875988
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
SMILESCOc1ccc(C2CC2NC(=O)c2sc3nnc4c(c3c2N)CCCC4)cc1.COc1ccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1.Cc1ccc(F)c(CNC(=O)c2sc3nnc(C)c(C)c3c2N)c1Cl.Cc1nnc2sc(C(=O)NC3CN(c4ccccc4)C3)c(N)c2c1C.Cc1nnc2sc(C(=O)NCc3ccc(-n4ccccc4=O)c(F)c3)c(N)c2c1C.Cc1nnc2sc(C(=O)NCc3ccc(OC(C)F)cc3)c(N)c2c1C
InChIInChI=1S/C21H18FN5O2S.C21H22N4O2S.C20H21N5O4S.C18H19FN4O2S.C18H19N5OS.C17H16ClFN4OS/c1-11-12(2)25-26-21-17(11)18(23)19(30-21)20(29)24-10-13-6-7-15(14(22)9-13)27-8-4-3-5-16(27)28;1-27-12-8-6-11(7-9-12)14-10-16(14)23-20(26)19-18(22)17-13-4-2-3-5-15(13)24-25-21(17)28-19;1-10-11(2)23-24-19-15(10)16(21)17(30-19)18(26)22-12-8-25(9-12)20(27)29-14-6-4-13(28-3)5-7-14;1-9-10(2)22-23-18-14(9)15(20)16(26-18)17(24)21-8-12-4-6-13(7-5-12)25-11(3)19;1-10-11(2)21-22-18-14(10)15(19)16(25-18)17(24)20-12-8-23(9-12)13-6-4-3-5-7-13;1-7-4-5-11(19)10(13(7)18)6-21-16(24)15-14(20)12-8(2)9(3)22-23-17(12)25-15/h3-9H,10,23H2,1-2H3,(H,24,29);6-9,14,16H,2-5,10,22H2,1H3,(H,23,26);4-7,12H,8-9,21H2,1-3H3,(H,22,26);4-7,11H,8,20H2,1-3H3,(H,21,24);3-7,12H,8-9,19H2,1-2H3,(H,20,24);4-5H,6,20H2,1-3H3,(H,21,24)
InChIKeyJCLAGRANZVNHCW-UHFFFAOYSA-N
MW2352.21 g/mol
LogP19.01
Rot. Bonds23
About 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (PubChem CID 158875988) has the molecular formula C115H115ClF3N27O12S6 and a molecular weight of 2352.21 g/mol. Its IUPAC name is 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.
Molecular Properties
| Compound Name | 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate |
|---|---|
| PubChem CID | 158875988 |
| Molecular Formula | C115H115ClF3N27O12S6 |
| Molecular Weight | 2352.21 g/mol |
| Exact Mass | 2349.72 |
| IUPAC Name | 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate |
| SMILES | COc1ccc(C2CC2NC(=O)c2sc3nnc4c(c3c2N)CCCC4)cc1.COc1ccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1.Cc1ccc(F)c(CNC(=O)c2sc3nnc(C)c(C)c3c2N)c1Cl.Cc1nnc2sc(C(=O)NC3CN(c4ccccc4)C3)c(N)c2c1C.Cc1nnc2sc(C(=O)NCc3ccc(-n4ccccc4=O)c(F)c3)c(N)c2c1C.Cc1nnc2sc(C(=O)NCc3ccc(OC(C)F)cc3)c(N)c2c1C |
| InChI | InChI=1S/C21H18FN5O2S.C21H22N4O2S.C20H21N5O4S.C18H19FN4O2S.C18H19N5OS.C17H16ClFN4OS/c1-11-12(2)25-26-21-17(11)18(23)19(30-21)20(29)24-10-13-6-7-15(14(22)9-13)27-8-4-3-5-16(27)28;1-27-12-8-6-11(7-9-12)14-10-16(14)23-20(26)19-18(22)17-13-4-2-3-5-15(13)24-25-21(17)28-19;1-10-11(2)23-24-19-15(10)16(21)17(30-19)18(26)22-12-8-25(9-12)20(27)29-14-6-4-13(28-3)5-7-14;1-9-10(2)22-23-18-14(9)15(20)16(26-18)17(24)21-8-12-4-6-13(7-5-12)25-11(3)19;1-10-11(2)21-22-18-14(10)15(19)16(25-18)17(24)20-12-8-23(9-12)13-6-4-3-5-7-13;1-7-4-5-11(19)10(13(7)18)6-21-16(24)15-14(20)12-8(2)9(3)22-23-17(12)25-15/h3-9H,10,23H2,1-2H3,(H,24,29);6-9,14,16H,2-5,10,22H2,1H3,(H,23,26);4-7,12H,8-9,21H2,1-3H3,(H,22,26);4-7,11H,8,20H2,1-3H3,(H,21,24);3-7,12H,8-9,19H2,1-2H3,(H,20,24);4-5H,6,20H2,1-3H3,(H,21,24) |
| InChIKey | JCLAGRANZVNHCW-UHFFFAOYSA-N |
| XLogP | 19.01 |
| TPSA | 567.87 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 164 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2352.21 |
| LogP ≤ 5 | 19.01 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 38 |
Frequently Asked Questions
What is the IUPAC name of 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The IUPAC name of 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (CID 158875988) is 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The canonical SMILES for 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is COc1ccc(C2CC2NC(=O)c2sc3nnc4c(c3c2N)CCCC4)cc1.COc1ccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1.Cc1ccc(F)c(CNC(=O)c2sc3nnc(C)c(C)c3c2N)c1Cl.Cc1nnc2sc(C(=O)NC3CN(c4ccccc4)C3)c(N)c2c1C.Cc1nnc2sc(C(=O)NCc3ccc(-n4ccccc4=O)c(F)c3)c(N)c2c1C.Cc1nnc2sc(C(=O)NCc3ccc(OC(C)F)cc3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The InChIKey is JCLAGRANZVNHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S.C21H22N4O2S.C20H21N5O4S.C18H19FN4O2S.C18H19N5OS.C17H16ClFN4OS/c1-11-12(2)25-26-21-17(11)18(23)19(30-21)20(29)24-10-13-6-7-15(14(22)9-13)27-8-4-3-5-16(27)28;1-27-12-8-6-11(7-9-12)14-10-16(14)23-20(26)19-18(22)17-13-4-2-3-5-15(13)24-25-21(17)28-19;1-10-11(2)23-24-19-15(10)16(21)17(30-19)18(26)22-12-8-25(9-12)20(27)29-14-6-4-13(28-3)5-7-14;1-9-10(2)22-23-18-14(9)15(20)16(26-18)17(24)21-8-12-4-6-13(7-5-12)25-11(3)19;1-10-11(2)21-22-18-14(10)15(19)16(25-18)17(24)20-12-8-23(9-12)13-6-4-3-5-7-13;1-7-4-5-11(19)10(13(7)18)6-21-16(24)15-14(20)12-8(2)9(3)22-23-17(12)25-15/h3-9H,10,23H2,1-2H3,(H,24,29);6-9,14,16H,2-5,10,22H2,1H3,(H,23,26);4-7,12H,8-9,21H2,1-3H3,(H,22,26);4-7,11H,8,20H2,1-3H3,(H,21,24);3-7,12H,8-9,19H2,1-2H3,(H,20,24);4-5H,6,20H2,1-3H3,(H,21,24).
What are the key properties of 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate has a molecular weight of 2352.21 g/mol, XLogP of 19.01, 23 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[4-(1-fluoroethoxy)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;1-amino-N-[2-(4-methoxyphenyl)cyclopropyl]-6,7,8,9-tetrahydrothieno[2,3-c]cinnoline-2-carboxamide;(4-methoxyphenyl) 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 158875988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158875988 — identifiers, structure, computed properties (public domain)
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