ethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C16H15N3O3S — CID 892976

IUPACethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)c2c(N)scc12
InChIInChI=1S/C16H15N3O3S/c1-3-22-16(21)13-10-8-23-14(17)12(10)15(20)19(18-13)11-7-5-4-6-9(11)2/h4-8H,3,17H2,1-2H3
InChIKeySXGQRQVITZAZLR-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.51
Rot. Bonds3

About ethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 892976) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID892976
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Nameethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)c2c(N)scc12
InChIInChI=1S/C16H15N3O3S/c1-3-22-16(21)13-10-8-23-14(17)12(10)15(20)19(18-13)11-7-5-4-6-9(11)2/h4-8H,3,17H2,1-2H3
InChIKeySXGQRQVITZAZLR-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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Related Compounds

5-Amino-4-oxo-3-phenyl-1-thieno[3,4-d]pyridazinecarboxylic acid
CID 9795907
Ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 2814251
Ethyl 5-amino-3-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 686852
Ethyl 5-amino-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 719449
Ethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3153302
Ethyl 5-Amino-4-oxo-3-(3-(trifluoromethyl)phenyl)-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 2288678
Ethyl 5-amino-4-oxo-3-phenyl-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 647821
Ethyl 5-Amino-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 25130167
Ethyl 5-amino-3-(4-iodophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 25130168
Ethyl 5-amino-3-(3-chlorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 25099163
Ethyl 5-amino-3-(4-chlorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 753455
Ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 798725

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 892976) is ethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)c(=O)c2c(N)scc12.
What is the InChIKey of ethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is SXGQRQVITZAZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-10-8-23-14(17)12(10)15(20)19(18-13)11-7-5-4-6-9(11)2/h4-8H,3,17H2,1-2H3.
What are the key properties of ethyl 5-amino-3-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-amino-3-(2-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-(2-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 892976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).