ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate

C17H16N2O3S — CID 3004982

IUPACethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(OC)cc1
InChIInChI=1S/C17H16N2O3S/c1-4-22-17(20)14-10(2)19-16(23)13(9-18)15(14)11-5-7-12(21-3)8-6-11/h5-8H,4H2,1-3H3,(H,19,23)
InChIKeyWOCPPSYICQAHAN-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.78
Rot. Bonds4

About ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate

ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 3004982) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID3004982
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(OC)cc1
InChIInChI=1S/C17H16N2O3S/c1-4-22-17(20)14-10(2)19-16(23)13(9-18)15(14)11-5-7-12(21-3)8-6-11/h5-8H,4H2,1-3H3,(H,19,23)
InChIKeyWOCPPSYICQAHAN-UHFFFAOYSA-N
XLogP3.78
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate (CID 3004982) is ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is WOCPPSYICQAHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-4-22-17(20)14-10(2)19-16(23)13(9-18)15(14)11-5-7-12(21-3)8-6-11/h5-8H,4H2,1-3H3,(H,19,23).
What are the key properties of ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate?
ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3004982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).