tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C18H19N3O4S — CID 44569020

IUPACtert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCOc1ccc(-n2nc(C(=O)OC(C)(C)C)c3csc(N)c3c2=O)cc1
InChIInChI=1S/C18H19N3O4S/c1-18(2,3)25-17(23)14-12-9-26-15(19)13(12)16(22)21(20-14)10-5-7-11(24-4)8-6-10/h5-9H,19H2,1-4H3
InChIKeyIXMKLZPVFBFQAY-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 44569020) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID44569020
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Nametert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCOc1ccc(-n2nc(C(=O)OC(C)(C)C)c3csc(N)c3c2=O)cc1
InChIInChI=1S/C18H19N3O4S/c1-18(2,3)25-17(23)14-12-9-26-15(19)13(12)16(22)21(20-14)10-5-7-11(24-4)8-6-10/h5-9H,19H2,1-4H3
InChIKeyIXMKLZPVFBFQAY-UHFFFAOYSA-N
XLogP2.99
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 44569020) is tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is COc1ccc(-n2nc(C(=O)OC(C)(C)C)c3csc(N)c3c2=O)cc1.
What is the InChIKey of tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is IXMKLZPVFBFQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-18(2,3)25-17(23)14-12-9-26-15(19)13(12)16(22)21(20-14)10-5-7-11(24-4)8-6-10/h5-9H,19H2,1-4H3.
What are the key properties of tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 44569020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).