5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C17H16N4O3S — CID 71735679

IUPAC5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc4c(c3)OCO4)c(N)c2c1C
InChIInChI=1S/C17H16N4O3S/c1-8-9(2)20-21-17-13(8)14(18)15(25-17)16(22)19-6-10-3-4-11-12(5-10)24-7-23-11/h3-5H,6-7,18H2,1-2H3,(H,19,22)
InChIKeyMJJIJUDSYIBGPQ-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.55
Rot. Bonds3

About 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 71735679) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID71735679
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc4c(c3)OCO4)c(N)c2c1C
InChIInChI=1S/C17H16N4O3S/c1-8-9(2)20-21-17-13(8)14(18)15(25-17)16(22)19-6-10-3-4-11-12(5-10)24-7-23-11/h3-5H,6-7,18H2,1-2H3,(H,19,22)
InChIKeyMJJIJUDSYIBGPQ-UHFFFAOYSA-N
XLogP2.55
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 71735679) is 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NCc3ccc4c(c3)OCO4)c(N)c2c1C.
What is the InChIKey of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is MJJIJUDSYIBGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-8-9(2)20-21-17-13(8)14(18)15(25-17)16(22)19-6-10-3-4-11-12(5-10)24-7-23-11/h3-5H,6-7,18H2,1-2H3,(H,19,22).
What are the key properties of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 71735679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).