(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol

C17H18F2N4O3S2 — CID 126496370

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3ccc(S(=O)(=O)C(F)F)cc3)c(N)c2c1C
InChIInChI=1S/C17H18F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,15,17,21,24H,7,20H2,1-2H3
InChIKeyYHVKCRFRGGTIQX-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.67
Rot. Bonds6

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol (PubChem CID 126496370) has the molecular formula C17H18F2N4O3S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol
PubChem CID126496370
Molecular FormulaC17H18F2N4O3S2
Molecular Weight428.49 g/mol
Exact Mass428.08
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3ccc(S(=O)(=O)C(F)F)cc3)c(N)c2c1C
InChIInChI=1S/C17H18F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,15,17,21,24H,7,20H2,1-2H3
InChIKeyYHVKCRFRGGTIQX-UHFFFAOYSA-N
XLogP2.67
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol (CID 126496370) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol is Cc1nnc2sc(C(O)NCc3ccc(S(=O)(=O)C(F)F)cc3)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol?
The InChIKey is YHVKCRFRGGTIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S2/c1-8-9(2)22-23-16-12(8)13(20)14(27-16)15(24)21-7-10-3-5-11(6-4-10)28(25,26)17(18)19/h3-6,15,17,21,24H,7,20H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol has a molecular weight of 428.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[4-(difluoromethylsulfonyl)phenyl]methylamino]methanol is sourced from PubChem (CID 126496370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).