tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate

C21H25N5O4S — CID 129048144

IUPACtert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate
SMILESCn1nc(-c2ccncc2)c2scc(N3CCN(OC(=O)OC(C)(C)C)CC3)c2c1=O
InChIInChI=1S/C21H25N5O4S/c1-21(2,3)29-20(28)30-26-11-9-25(10-12-26)15-13-31-18-16(15)19(27)24(4)23-17(18)14-5-7-22-8-6-14/h5-8,13H,9-12H2,1-4H3
InChIKeyIWYHLVDKHNHAIG-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate

tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate (PubChem CID 129048144) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate
PubChem CID129048144
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Nametert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate
SMILESCn1nc(-c2ccncc2)c2scc(N3CCN(OC(=O)OC(C)(C)C)CC3)c2c1=O
InChIInChI=1S/C21H25N5O4S/c1-21(2,3)29-20(28)30-26-11-9-25(10-12-26)15-13-31-18-16(15)19(27)24(4)23-17(18)14-5-7-22-8-6-14/h5-8,13H,9-12H2,1-4H3
InChIKeyIWYHLVDKHNHAIG-UHFFFAOYSA-N
XLogP3.05
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate with MolForge

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Related Compounds

4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazine-1-carboxylic acid
CID 129048190
5-methyl-3-piperidin-1-yl-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one
CID 160869238
5-methyl-7-(4-methylphenyl)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one
CID 90415937
5-methyl-3-(4-methylphenyl)-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
CID 129048143
5-methyl-3-[(E)-2-phenylethenyl]-7-pyridin-4-ylthieno[2,3-d]pyridazin-4-one
CID 78426141
7-(3-hydroxyphenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one
CID 90415944
5-propan-2-yl-3,7-dipyridin-4-ylthieno[2,3-d]pyridazin-4-one
CID 90416784
7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
CID 129048121
7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one
CID 78427651
tert-butyl (3-oxopyrrolidin-1-yl) carbonate
CID 69288306
4-[(5-methyl-4-oxo-3-pyridin-4-ylthieno[2,3-d]pyridazin-7-yl)oxymethyl]piperidine-1-carboxylic acid
CID 90421023
tert-butyl 4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)-2,3-difluorophenyl]piperazine-1-carboxylate
CID 172570317

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate (CID 129048144) is tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate is Cn1nc(-c2ccncc2)c2scc(N3CCN(OC(=O)OC(C)(C)C)CC3)c2c1=O.
What is the InChIKey of tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate?
The InChIKey is IWYHLVDKHNHAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-21(2,3)29-20(28)30-26-11-9-25(10-12-26)15-13-31-18-16(15)19(27)24(4)23-17(18)14-5-7-22-8-6-14/h5-8,13H,9-12H2,1-4H3.
What are the key properties of tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate?
tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate has a molecular weight of 443.53 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-(5-methyl-4-oxo-7-pyridin-4-ylthieno[2,3-d]pyridazin-3-yl)piperazin-1-yl] carbonate is sourced from PubChem (CID 129048144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).