2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C24H23N3O5S — CID 661529

IUPAC2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCOCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(C)cc2)c(C#N)c1-c1ccco1
InChIInChI=1S/C24H23N3O5S/c1-15-6-8-17(9-7-15)27-20(28)14-33-23-18(13-25)22(19-5-4-10-31-19)21(16(2)26-23)24(29)32-12-11-30-3/h4-10H,11-12,14H2,1-3H3,(H,27,28)
InChIKeyBRURIPGVYNUIAO-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.36
Rot. Bonds9

About 2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 661529) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID661529
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCOCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(C)cc2)c(C#N)c1-c1ccco1
InChIInChI=1S/C24H23N3O5S/c1-15-6-8-17(9-7-15)27-20(28)14-33-23-18(13-25)22(19-5-4-10-31-19)21(16(2)26-23)24(29)32-12-11-30-3/h4-10H,11-12,14H2,1-3H3,(H,27,28)
InChIKeyBRURIPGVYNUIAO-UHFFFAOYSA-N
XLogP4.36
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 661529) is 2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is COCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(C)cc2)c(C#N)c1-c1ccco1.
What is the InChIKey of 2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is BRURIPGVYNUIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-15-6-8-17(9-7-15)27-20(28)14-33-23-18(13-25)22(19-5-4-10-31-19)21(16(2)26-23)24(29)32-12-11-30-3/h4-10H,11-12,14H2,1-3H3,(H,27,28).
What are the key properties of 2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 661529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).