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

C15H13N3O4S — CID 25130167

IUPACethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(O)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C15H13N3O4S/c1-2-22-15(21)12-10-7-23-13(16)11(10)14(20)18(17-12)8-3-5-9(19)6-4-8/h3-7,19H,2,16H2,1H3
InChIKeyMDHSOKOWTQSGOO-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.91
Rot. Bonds3

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

ethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 25130167) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is ethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID25130167
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Nameethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(O)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C15H13N3O4S/c1-2-22-15(21)12-10-7-23-13(16)11(10)14(20)18(17-12)8-3-5-9(19)6-4-8/h3-7,19H,2,16H2,1H3
InChIKeyMDHSOKOWTQSGOO-UHFFFAOYSA-N
XLogP1.91
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 25130167) is ethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(O)cc2)c(=O)c2c(N)scc12.
What is the InChIKey of ethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is MDHSOKOWTQSGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-2-22-15(21)12-10-7-23-13(16)11(10)14(20)18(17-12)8-3-5-9(19)6-4-8/h3-7,19H,2,16H2,1H3.
What are the key properties of ethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 25130167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).