1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol

C18H20N4O2S — CID 126496330

IUPAC1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol
SMILESCc1nnc2sc(C(O)N3CC(O)(c4ccccc4)C3)c(N)c2c1C
InChIInChI=1S/C18H20N4O2S/c1-10-11(2)20-21-16-13(10)14(19)15(25-16)17(23)22-8-18(24,9-22)12-6-4-3-5-7-12/h3-7,17,23-24H,8-9,19H2,1-2H3
InChIKeyDJFAYYYXVJBWAM-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.08
Rot. Bonds3

About 1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol

1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol (PubChem CID 126496330) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol.

Molecular Properties

Compound Name1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol
PubChem CID126496330
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol
SMILESCc1nnc2sc(C(O)N3CC(O)(c4ccccc4)C3)c(N)c2c1C
InChIInChI=1S/C18H20N4O2S/c1-10-11(2)20-21-16-13(10)14(19)15(25-16)17(23)22-8-18(24,9-22)12-6-4-3-5-7-12/h3-7,17,23-24H,8-9,19H2,1-2H3
InChIKeyDJFAYYYXVJBWAM-UHFFFAOYSA-N
XLogP2.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol?
The IUPAC name of 1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol (CID 126496330) is 1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol.
What is the SMILES notation for 1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol?
The canonical SMILES for 1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol is Cc1nnc2sc(C(O)N3CC(O)(c4ccccc4)C3)c(N)c2c1C.
What is the InChIKey of 1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol?
The InChIKey is DJFAYYYXVJBWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-10-11(2)20-21-16-13(10)14(19)15(25-16)17(23)22-8-18(24,9-22)12-6-4-3-5-7-12/h3-7,17,23-24H,8-9,19H2,1-2H3.
What are the key properties of 1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol?
1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol has a molecular weight of 356.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-3-phenylazetidin-3-ol is sourced from PubChem (CID 126496330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).