5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C19H20FN5O3S2 — CID 122691495

IUPAC5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c(F)c1
InChIInChI=1S/C19H20FN5O3S2/c1-9-4-5-14(13(20)6-9)30(27,28)25-7-12(8-25)22-18(26)17-16(21)15-10(2)11(3)23-24-19(15)29-17/h4-6,12H,7-8,21H2,1-3H3,(H,22,26)
InChIKeyFEXXFVVXBMZQHF-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.14
Rot. Bonds4

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

5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 122691495) has the molecular formula C19H20FN5O3S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID122691495
Molecular FormulaC19H20FN5O3S2
Molecular Weight449.53 g/mol
Exact Mass449.10
IUPAC Name5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c(F)c1
InChIInChI=1S/C19H20FN5O3S2/c1-9-4-5-14(13(20)6-9)30(27,28)25-7-12(8-25)22-18(26)17-16(21)15-10(2)11(3)23-24-19(15)29-17/h4-6,12H,7-8,21H2,1-3H3,(H,22,26)
InChIKeyFEXXFVVXBMZQHF-UHFFFAOYSA-N
XLogP2.14
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.14
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-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 122691495) is 5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1ccc(S(=O)(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c(F)c1.
What is the InChIKey of 5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is FEXXFVVXBMZQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S2/c1-9-4-5-14(13(20)6-9)30(27,28)25-7-12(8-25)22-18(26)17-16(21)15-10(2)11(3)23-24-19(15)29-17/h4-6,12H,7-8,21H2,1-3H3,(H,22,26).
What are the key properties of 5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(2-fluoro-4-methylphenyl)sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 122691495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).