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

C19H21N3O3S — CID 2727500

IUPACethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C19H21N3O3S/c1-5-25-18(24)15-13-10-26-16(20)14(13)17(23)22(21-15)12-8-6-11(7-9-12)19(2,3)4/h6-10H,5,20H2,1-4H3
InChIKeyKDRPKYXHGYJOCR-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.50
Rot. Bonds3

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

ethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 2727500) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID2727500
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Nameethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C19H21N3O3S/c1-5-25-18(24)15-13-10-26-16(20)14(13)17(23)22(21-15)12-8-6-11(7-9-12)19(2,3)4/h6-10H,5,20H2,1-4H3
InChIKeyKDRPKYXHGYJOCR-UHFFFAOYSA-N
XLogP3.50
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 2727500) is ethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c(=O)c2c(N)scc12.
What is the InChIKey of ethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is KDRPKYXHGYJOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-5-25-18(24)15-13-10-26-16(20)14(13)17(23)22(21-15)12-8-6-11(7-9-12)19(2,3)4/h6-10H,5,20H2,1-4H3.
What are the key properties of ethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-(4-tert-butylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 2727500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).