(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone

C36H36N8O4S4 — CID 158393556

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone
SMILESCc1nnc2sc(C(=O)N3CC(S(=O)(=O)c4ccccc4)C3)c(N)c2c1C.Cc1nnc2sc(C(=O)N3CC(Sc4ccccc4)C3)c(N)c2c1C
InChIInChI=1S/C18H18N4O3S2.C18H18N4OS2/c1-10-11(2)20-21-17-14(10)15(19)16(26-17)18(23)22-8-13(9-22)27(24,25)12-6-4-3-5-7-12;1-10-11(2)20-21-17-14(10)15(19)16(25-17)18(23)22-8-13(9-22)24-12-6-4-3-5-7-12/h3-7,13H,8-9,19H2,1-2H3;3-7,13H,8-9,19H2,1-2H3
InChIKeyGXGOAHMHCQALJP-UHFFFAOYSA-N
MW773.00 g/mol
LogP5.70
Rot. Bonds6

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone (PubChem CID 158393556) has the molecular formula C36H36N8O4S4 and a molecular weight of 773.00 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone
PubChem CID158393556
Molecular FormulaC36H36N8O4S4
Molecular Weight773.00 g/mol
Exact Mass772.17
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone
SMILESCc1nnc2sc(C(=O)N3CC(S(=O)(=O)c4ccccc4)C3)c(N)c2c1C.Cc1nnc2sc(C(=O)N3CC(Sc4ccccc4)C3)c(N)c2c1C
InChIInChI=1S/C18H18N4O3S2.C18H18N4OS2/c1-10-11(2)20-21-17-14(10)15(19)16(26-17)18(23)22-8-13(9-22)27(24,25)12-6-4-3-5-7-12;1-10-11(2)20-21-17-14(10)15(19)16(25-17)18(23)22-8-13(9-22)24-12-6-4-3-5-7-12/h3-7,13H,8-9,19H2,1-2H3;3-7,13H,8-9,19H2,1-2H3
InChIKeyGXGOAHMHCQALJP-UHFFFAOYSA-N
XLogP5.70
TPSA178.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.00
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone (CID 158393556) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone is Cc1nnc2sc(C(=O)N3CC(S(=O)(=O)c4ccccc4)C3)c(N)c2c1C.Cc1nnc2sc(C(=O)N3CC(Sc4ccccc4)C3)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone?
The InChIKey is GXGOAHMHCQALJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2.C18H18N4OS2/c1-10-11(2)20-21-17-14(10)15(19)16(26-17)18(23)22-8-13(9-22)27(24,25)12-6-4-3-5-7-12;1-10-11(2)20-21-17-14(10)15(19)16(25-17)18(23)22-8-13(9-22)24-12-6-4-3-5-7-12/h3-7,13H,8-9,19H2,1-2H3;3-7,13H,8-9,19H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone has a molecular weight of 773.00 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone is sourced from PubChem (CID 158393556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).