5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide

C25H25FN6OS2 — CID 123886378

IUPAC5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide
SMILESC=Cc1c(SCCc2nnc3sc(C(=O)NCc4cccc(F)c4)c(N)c3c2C)nnc(C)c1C
InChIInChI=1S/C25H25FN6OS2/c1-5-18-13(2)15(4)29-31-24(18)34-10-9-19-14(3)20-21(27)22(35-25(20)32-30-19)23(33)28-12-16-7-6-8-17(26)11-16/h5-8,11H,1,9-10,12,27H2,2-4H3,(H,28,33)
InChIKeyPUIBFTLLHQJVMX-UHFFFAOYSA-N
MW508.65 g/mol
LogP5.04
Rot. Bonds8

About 5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 123886378) has the molecular formula C25H25FN6OS2 and a molecular weight of 508.65 g/mol. Its IUPAC name is 5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID123886378
Molecular FormulaC25H25FN6OS2
Molecular Weight508.65 g/mol
Exact Mass508.15
IUPAC Name5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide
SMILESC=Cc1c(SCCc2nnc3sc(C(=O)NCc4cccc(F)c4)c(N)c3c2C)nnc(C)c1C
InChIInChI=1S/C25H25FN6OS2/c1-5-18-13(2)15(4)29-31-24(18)34-10-9-19-14(3)20-21(27)22(35-25(20)32-30-19)23(33)28-12-16-7-6-8-17(26)11-16/h5-8,11H,1,9-10,12,27H2,2-4H3,(H,28,33)
InChIKeyPUIBFTLLHQJVMX-UHFFFAOYSA-N
XLogP5.04
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-N-[[4-fluoro-3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 158177549
5-amino-3,4-dimethyl-N-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 122691524
5-amino-N-(2H-benzimidazol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 122691459
5-amino-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 122691528
6-[[(3-fluorophenyl)methylamino]methyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-amine
CID 134502855
2-chloro-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91820954
5-amino-N-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 122691471
5-amino-3,4-dimethyl-N-[3-(methylsulfanylmethyl)phenyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 134502874
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46578103
5-amino-3,4-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-3,4-dimethyl-N-[(3-methylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[(2-fluoro-3-methylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[(4-methoxyphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide;5-amino-N-[(3-methylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 159713596
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 115366292
N-[(3-fluorophenyl)methyl]-4-methyl-2-(2-oxopiperidin-1-yl)-1,3-thiazole-5-carboxamide
CID 24799233

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide (CID 123886378) is 5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide is C=Cc1c(SCCc2nnc3sc(C(=O)NCc4cccc(F)c4)c(N)c3c2C)nnc(C)c1C.
What is the InChIKey of 5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is PUIBFTLLHQJVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6OS2/c1-5-18-13(2)15(4)29-31-24(18)34-10-9-19-14(3)20-21(27)22(35-25(20)32-30-19)23(33)28-12-16-7-6-8-17(26)11-16/h5-8,11H,1,9-10,12,27H2,2-4H3,(H,28,33).
What are the key properties of 5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 508.65 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-(4-ethenyl-5,6-dimethylpyridazin-3-yl)sulfanylethyl]-N-[(3-fluorophenyl)methyl]-4-methylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 123886378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).