5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C18H17F2N5O2S2 — CID 134502826

IUPAC5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(S(=O)c4ccc(F)cc4F)C3)c(N)c2c1C
InChIInChI=1S/C18H17F2N5O2S2/c1-8-9(2)23-24-18-14(8)15(21)16(28-18)17(26)22-11-6-25(7-11)29(27)13-4-3-10(19)5-12(13)20/h3-5,11H,6-7,21H2,1-2H3,(H,22,26)
InChIKeyOVJGFQLKIIAEKU-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.31
Rot. Bonds4

About 5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 134502826) has the molecular formula C18H17F2N5O2S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID134502826
Molecular FormulaC18H17F2N5O2S2
Molecular Weight437.50 g/mol
Exact Mass437.08
IUPAC Name5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(S(=O)c4ccc(F)cc4F)C3)c(N)c2c1C
InChIInChI=1S/C18H17F2N5O2S2/c1-8-9(2)23-24-18-14(8)15(21)16(28-18)17(26)22-11-6-25(7-11)29(27)13-4-3-10(19)5-12(13)20/h3-5,11H,6-7,21H2,1-2H3,(H,22,26)
InChIKeyOVJGFQLKIIAEKU-UHFFFAOYSA-N
XLogP2.31
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 134502826) is 5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NC3CN(S(=O)c4ccc(F)cc4F)C3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is OVJGFQLKIIAEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2S2/c1-8-9(2)23-24-18-14(8)15(21)16(28-18)17(26)22-11-6-25(7-11)29(27)13-4-3-10(19)5-12(13)20/h3-5,11H,6-7,21H2,1-2H3,(H,22,26).
What are the key properties of 5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(2,4-difluorophenyl)sulfinylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 134502826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).