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

C17H17ClF2N4O3S2 — CID 126496337

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3ccc(S(=O)(=O)C(F)F)cc3Cl)c(N)c2c1C
InChIInChI=1S/C17H17ClF2N4O3S2/c1-7-8(2)23-24-16-12(7)13(21)14(28-16)15(25)22-6-9-3-4-10(5-11(9)18)29(26,27)17(19)20/h3-5,15,17,22,25H,6,21H2,1-2H3
InChIKeyCSFPYKOOJFTQPL-UHFFFAOYSA-N
MW462.93 g/mol
LogP3.32
Rot. Bonds6

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

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol (PubChem CID 126496337) has the molecular formula C17H17ClF2N4O3S2 and a molecular weight of 462.93 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol
PubChem CID126496337
Molecular FormulaC17H17ClF2N4O3S2
Molecular Weight462.93 g/mol
Exact Mass462.04
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol
SMILESCc1nnc2sc(C(O)NCc3ccc(S(=O)(=O)C(F)F)cc3Cl)c(N)c2c1C
InChIInChI=1S/C17H17ClF2N4O3S2/c1-7-8(2)23-24-16-12(7)13(21)14(28-16)15(25)22-6-9-3-4-10(5-11(9)18)29(26,27)17(19)20/h3-5,15,17,22,25H,6,21H2,1-2H3
InChIKeyCSFPYKOOJFTQPL-UHFFFAOYSA-N
XLogP3.32
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.32
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)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol (CID 126496337) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol is Cc1nnc2sc(C(O)NCc3ccc(S(=O)(=O)C(F)F)cc3Cl)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol?
The InChIKey is CSFPYKOOJFTQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O3S2/c1-7-8(2)23-24-16-12(7)13(21)14(28-16)15(25)22-6-9-3-4-10(5-11(9)18)29(26,27)17(19)20/h3-5,15,17,22,25H,6,21H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol has a molecular weight of 462.93 g/mol, XLogP of 3.32, 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)-[[2-chloro-4-(difluoromethylsulfonyl)phenyl]methylamino]methanol is sourced from PubChem (CID 126496337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).