ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane

C26H38N2O4S — CID 168979978

IUPACethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane
SMILESCCC.CCOC(=O)Cn1nc(C)c2cc(C)sc2c1=O.COc1ccc(CC(C)C)cc1
InChIInChI=1S/C12H14N2O3S.C11H16O.C3H8/c1-4-17-10(15)6-14-12(16)11-9(8(3)13-14)5-7(2)18-11;1-9(2)8-10-4-6-11(12-3)7-5-10;1-3-2/h5H,4,6H2,1-3H3;4-7,9H,8H2,1-3H3;3H2,1-2H3
InChIKeyQKJUVLWMLCWIAS-UHFFFAOYSA-N
MW474.67 g/mol
LogP5.95
Rot. Bonds6

About ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane

ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane (PubChem CID 168979978) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane.

Molecular Properties

Compound Nameethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane
PubChem CID168979978
Molecular FormulaC26H38N2O4S
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Nameethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane
SMILESCCC.CCOC(=O)Cn1nc(C)c2cc(C)sc2c1=O.COc1ccc(CC(C)C)cc1
InChIInChI=1S/C12H14N2O3S.C11H16O.C3H8/c1-4-17-10(15)6-14-12(16)11-9(8(3)13-14)5-7(2)18-11;1-9(2)8-10-4-6-11(12-3)7-5-10;1-3-2/h5H,4,6H2,1-3H3;4-7,9H,8H2,1-3H3;3H2,1-2H3
InChIKeyQKJUVLWMLCWIAS-UHFFFAOYSA-N
XLogP5.95
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[5-(4-methoxyphenyl)-3-methyl-6-oxopyridazin-1-yl]acetate
CID 71698444
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
(4-methoxyphenyl)methyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
CID 61309101
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate
CID 165393057
ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate
CID 163219415
ethyl 2-[4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetate
CID 19497159
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
ethyl 4-[2-(4-methoxyphenyl)ethyl]-6-methylheptanoate
CID 11472279
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butanoate
CID 19872410
ethyl 2-[2-[(4-methoxyphenyl)methyl]-4,6-dioxopyrazolo[3,4-d][1,3]oxazin-7-yl]acetate
CID 58891591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane?
The IUPAC name of ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane (CID 168979978) is ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane.
What is the SMILES notation for ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane?
The canonical SMILES for ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane is CCC.CCOC(=O)Cn1nc(C)c2cc(C)sc2c1=O.COc1ccc(CC(C)C)cc1.
What is the InChIKey of ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane?
The InChIKey is QKJUVLWMLCWIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S.C11H16O.C3H8/c1-4-17-10(15)6-14-12(16)11-9(8(3)13-14)5-7(2)18-11;1-9(2)8-10-4-6-11(12-3)7-5-10;1-3-2/h5H,4,6H2,1-3H3;4-7,9H,8H2,1-3H3;3H2,1-2H3.
What are the key properties of ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane?
ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane has a molecular weight of 474.67 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane is sourced from PubChem (CID 168979978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).