methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C18H17N3O5S — CID 1008364

IUPACmethyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(C)=O)sc(C)c12
InChIInChI=1S/C18H17N3O5S/c1-9-13-14(16(27-9)19-10(2)22)17(23)21(20-15(13)18(24)26-4)11-5-7-12(25-3)8-6-11/h5-8H,1-4H3,(H,19,22)
InChIKeyQHCIQKVDKUHXPS-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.51
Rot. Bonds4

About methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate

methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 1008364) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID1008364
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Namemethyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(C)=O)sc(C)c12
InChIInChI=1S/C18H17N3O5S/c1-9-13-14(16(27-9)19-10(2)22)17(23)21(20-15(13)18(24)26-4)11-5-7-12(25-3)8-6-11/h5-8H,1-4H3,(H,19,22)
InChIKeyQHCIQKVDKUHXPS-UHFFFAOYSA-N
XLogP2.51
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 1008364) is methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate is COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(C)=O)sc(C)c12.
What is the InChIKey of methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is QHCIQKVDKUHXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-9-13-14(16(27-9)19-10(2)22)17(23)21(20-15(13)18(24)26-4)11-5-7-12(25-3)8-6-11/h5-8H,1-4H3,(H,19,22).
What are the key properties of methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-3-(4-methoxyphenyl)-7-methyl-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 1008364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).