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

C18H19FN4O3S — CID 73356954

IUPAC5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
SMILESCC(C)NC(=O)c1nn(-c2ccc(OCC[18F])cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C18H19FN4O3S/c1-10(2)21-17(24)15-13-9-27-16(20)14(13)18(25)23(22-15)11-3-5-12(6-4-11)26-8-7-19/h3-6,9-10H,7-8,20H2,1-2H3,(H,21,24)/i19-1
InChIKeyYQOKUJTYFHYECM-AWDFDDCISA-N
MW389.44 g/mol
LogP2.52
Rot. Bonds6

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

5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide (PubChem CID 73356954) has the molecular formula C18H19FN4O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
PubChem CID73356954
Molecular FormulaC18H19FN4O3S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
SMILESCC(C)NC(=O)c1nn(-c2ccc(OCC[18F])cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C18H19FN4O3S/c1-10(2)21-17(24)15-13-9-27-16(20)14(13)18(25)23(22-15)11-3-5-12(6-4-11)26-8-7-19/h3-6,9-10H,7-8,20H2,1-2H3,(H,21,24)/i19-1
InChIKeyYQOKUJTYFHYECM-AWDFDDCISA-N
XLogP2.52
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
5-amino-3-[4-(3-(18F)fluoropropoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide
CID 71582812
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?
The IUPAC name of 5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide (CID 73356954) is 5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?
The canonical SMILES for 5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide is CC(C)NC(=O)c1nn(-c2ccc(OCC[18F])cc2)c(=O)c2c(N)scc12.
What is the InChIKey of 5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?
The InChIKey is YQOKUJTYFHYECM-AWDFDDCISA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-10(2)21-17(24)15-13-9-27-16(20)14(13)18(25)23(22-15)11-3-5-12(6-4-11)26-8-7-19/h3-6,9-10H,7-8,20H2,1-2H3,(H,21,24)/i19-1.
What are the key properties of 5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide?
5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide has a molecular weight of 389.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]-4-oxo-N-propan-2-ylthieno[3,4-d]pyridazine-1-carboxamide is sourced from PubChem (CID 73356954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).