tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate

C16H20N2O3S — CID 168980128

IUPACtert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
SMILESCc1nn(CC(=O)OC(C)(C)C)c(=O)c2sc(C3CC3)cc12
InChIInChI=1S/C16H20N2O3S/c1-9-11-7-12(10-5-6-10)22-14(11)15(20)18(17-9)8-13(19)21-16(2,3)4/h7,10H,5-6,8H2,1-4H3
InChIKeyPUSFFHADRQTMOI-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate

tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate (PubChem CID 168980128) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
PubChem CID168980128
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nametert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate
SMILESCc1nn(CC(=O)OC(C)(C)C)c(=O)c2sc(C3CC3)cc12
InChIInChI=1S/C16H20N2O3S/c1-9-11-7-12(10-5-6-10)22-14(11)15(20)18(17-9)8-13(19)21-16(2,3)4/h7,10H,5-6,8H2,1-4H3
InChIKeyPUSFFHADRQTMOI-UHFFFAOYSA-N
XLogP2.99
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The IUPAC name of tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate (CID 168980128) is tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate is Cc1nn(CC(=O)OC(C)(C)C)c(=O)c2sc(C3CC3)cc12.
What is the InChIKey of tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
The InChIKey is PUSFFHADRQTMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-9-11-7-12(10-5-6-10)22-14(11)15(20)18(17-9)8-13(19)21-16(2,3)4/h7,10H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate?
tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate has a molecular weight of 320.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyclopropyl-4-methyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate is sourced from PubChem (CID 168980128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).