ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate

C20H21N3O5S — CID 10811783

IUPACethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2sc3c(c2C(=O)OCC)CCCC3)c(=O)c(C#N)c1C
InChIInChI=1S/C20H21N3O5S/c1-4-27-19(25)15-12-8-6-7-9-14(12)29-18(15)23-17(24)13(10-21)11(3)16(22-23)20(26)28-5-2/h4-9H2,1-3H3
InChIKeyXQKWXOXEHDALAP-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.71
Rot. Bonds5

About ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate

ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 10811783) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate
PubChem CID10811783
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Nameethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2sc3c(c2C(=O)OCC)CCCC3)c(=O)c(C#N)c1C
InChIInChI=1S/C20H21N3O5S/c1-4-27-19(25)15-12-8-6-7-9-14(12)29-18(15)23-17(24)13(10-21)11(3)16(22-23)20(26)28-5-2/h4-9H2,1-3H3
InChIKeyXQKWXOXEHDALAP-UHFFFAOYSA-N
XLogP2.71
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate (CID 10811783) is ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2sc3c(c2C(=O)OCC)CCCC3)c(=O)c(C#N)c1C.
What is the InChIKey of ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is XQKWXOXEHDALAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-4-27-19(25)15-12-8-6-7-9-14(12)29-18(15)23-17(24)13(10-21)11(3)16(22-23)20(26)28-5-2/h4-9H2,1-3H3.
What are the key properties of ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate?
ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 10811783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).