ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate

C21H24N2O4S — CID 15898951

IUPACethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccccc2)SCC(N2CCOCC2)=C(C#N)C1C
InChIInChI=1S/C21H24N2O4S/c1-3-27-20(25)21(19(24)16-7-5-4-6-8-16)15(2)17(13-22)18(14-28-21)23-9-11-26-12-10-23/h4-8,15H,3,9-12,14H2,1-2H3
InChIKeyLESDISLRXWRVAM-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.66
Rot. Bonds5

About ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate

ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 15898951) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID15898951
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccccc2)SCC(N2CCOCC2)=C(C#N)C1C
InChIInChI=1S/C21H24N2O4S/c1-3-27-20(25)21(19(24)16-7-5-4-6-8-16)15(2)17(13-22)18(14-28-21)23-9-11-26-12-10-23/h4-8,15H,3,9-12,14H2,1-2H3
InChIKeyLESDISLRXWRVAM-UHFFFAOYSA-N
XLogP2.66
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate (CID 15898951) is ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(C(=O)c2ccccc2)SCC(N2CCOCC2)=C(C#N)C1C.
What is the InChIKey of ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is LESDISLRXWRVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-27-20(25)21(19(24)16-7-5-4-6-8-16)15(2)17(13-22)18(14-28-21)23-9-11-26-12-10-23/h4-8,15H,3,9-12,14H2,1-2H3.
What are the key properties of ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 15898951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).