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

C16H15N3O3S — CID 3153302

IUPACethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C16H15N3O3S/c1-3-22-16(21)13-11-8-23-14(17)12(11)15(20)19(18-13)10-6-4-9(2)5-7-10/h4-8H,3,17H2,1-2H3
InChIKeyNLXRCLZMANQSNK-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.51
Rot. Bonds3

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

ethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3153302) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3153302
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Nameethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C16H15N3O3S/c1-3-22-16(21)13-11-8-23-14(17)12(11)15(20)19(18-13)10-6-4-9(2)5-7-10/h4-8H,3,17H2,1-2H3
InChIKeyNLXRCLZMANQSNK-UHFFFAOYSA-N
XLogP2.51
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.51
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-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 3153302) is ethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(N)scc12.
What is the InChIKey of ethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is NLXRCLZMANQSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-11-8-23-14(17)12(11)15(20)19(18-13)10-6-4-9(2)5-7-10/h4-8H,3,17H2,1-2H3.
What are the key properties of ethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 2.51, 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-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3153302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).