5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide

C19H21FN4O3S — CID 71582812

IUPAC5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
SMILESCC(C)NC(=O)c1nn(-c2ccc(OCCC[18F])cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C19H21FN4O3S/c1-11(2)22-18(25)16-14-10-28-17(21)15(14)19(26)24(23-16)12-4-6-13(7-5-12)27-9-3-8-20/h4-7,10-11H,3,8-9,21H2,1-2H3,(H,22,25)/i20-1
InChIKeyMAFVYFZHJTWOIY-LRFGSCOBSA-N
MW403.47 g/mol
LogP2.91
Rot. Bonds7

About 5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide

5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide (PubChem CID 71582812) has the molecular formula C19H21FN4O3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
PubChem CID71582812
Molecular FormulaC19H21FN4O3S
Molecular Weight403.47 g/mol
Exact Mass403.13
IUPAC Name5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
SMILESCC(C)NC(=O)c1nn(-c2ccc(OCCC[18F])cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C19H21FN4O3S/c1-11(2)22-18(25)16-14-10-28-17(21)15(14)19(26)24(23-16)12-4-6-13(7-5-12)27-9-3-8-20/h4-7,10-11H,3,8-9,21H2,1-2H3,(H,22,25)/i20-1
InChIKeyMAFVYFZHJTWOIY-LRFGSCOBSA-N
XLogP2.91
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-amino-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 719449
5-Amino-3-(4-methoxyphenyl)-7-methyl-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid methyl ester
CID 736077
5-amino-N'-(4-methoxybenzylidene)-4-oxo-3-phenyl-3,4-dihydrothieno[3,4-d]pyridazine-1-carbohydrazide
CID 6871359
5-Amino-3,4-dihydro-3-(4-methoxyphenyl)-4-oxo-thieno[3,4-d]pyridazine-1-carboxylic acid
CID 9839953
Ethyl 3-(4-Acetoxyphenyl)-5-amino-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 25130170
5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
CID 73350925
N~2~-(4-ethoxyphenyl)-3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017892
Ethyl 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 33676606
5-Amino-3-(4-hydroxyphenyl)-N-isopropyl-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxamide
CID 51040527
tert-butyl N-[3-[4-(2-fluoroethoxy)phenyl]-4-oxo-1-(propan-2-ylcarbamoyl)thieno[3,4-d]pyridazin-5-yl]carbamate
CID 71603973
Tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 73349347
5-amino-3-[4-(3-fluoro-2-hydroxypropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
CID 73350923

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?
The IUPAC name of 5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide (CID 71582812) is 5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?
The canonical SMILES for 5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide is CC(C)NC(=O)c1nn(-c2ccc(OCCC[18F])cc2)c(=O)c2c(N)scc12.
What is the InChIKey of 5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?
The InChIKey is MAFVYFZHJTWOIY-LRFGSCOBSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-11(2)22-18(25)16-14-10-28-17(21)15(14)19(26)24(23-16)12-4-6-13(7-5-12)27-9-3-8-20/h4-7,10-11H,3,8-9,21H2,1-2H3,(H,22,25)/i20-1.
What are the key properties of 5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?
5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide is sourced from PubChem (CID 71582812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).