2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate

C24H23N3O6S — CID 661563

IUPAC2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate
SMILESCOCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)c(C#N)c1-c1ccco1
InChIInChI=1S/C24H23N3O6S/c1-15-21(24(29)33-12-11-30-2)22(19-5-4-10-32-19)18(13-25)23(26-15)34-14-20(28)27-16-6-8-17(31-3)9-7-16/h4-10H,11-12,14H2,1-3H3,(H,27,28)
InChIKeyWLGRQAAPNVUKTM-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.06
Rot. Bonds10

About 2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate

2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate (PubChem CID 661563) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate
PubChem CID661563
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate
SMILESCOCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)c(C#N)c1-c1ccco1
InChIInChI=1S/C24H23N3O6S/c1-15-21(24(29)33-12-11-30-2)22(19-5-4-10-32-19)18(13-25)23(26-15)34-14-20(28)27-16-6-8-17(31-3)9-7-16/h4-10H,11-12,14H2,1-3H3,(H,27,28)
InChIKeyWLGRQAAPNVUKTM-UHFFFAOYSA-N
XLogP4.06
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate (CID 661563) is 2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate is COCCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)c(C#N)c1-c1ccco1.
What is the InChIKey of 2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate?
The InChIKey is WLGRQAAPNVUKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-15-21(24(29)33-12-11-30-2)22(19-5-4-10-32-19)18(13-25)23(26-15)34-14-20(28)27-16-6-8-17(31-3)9-7-16/h4-10H,11-12,14H2,1-3H3,(H,27,28).
What are the key properties of 2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate?
2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 661563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).