ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate

C15H20N2O4S — CID 15269492

IUPACethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate
SMILESCCOC(=O)/C1=C(\C)O/C(N2CCOCC2)=C(/C#N)CCS1
InChIInChI=1S/C15H20N2O4S/c1-3-20-15(18)13-11(2)21-14(12(10-16)4-9-22-13)17-5-7-19-8-6-17/h3-9H2,1-2H3/b13-11-,14-12+
InChIKeyNFKDWWMILYFBQS-HEEUSZRZSA-N
MW324.40 g/mol
LogP2.00
Rot. Bonds3

About ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate

ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate (PubChem CID 15269492) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate
PubChem CID15269492
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Nameethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate
SMILESCCOC(=O)/C1=C(\C)O/C(N2CCOCC2)=C(/C#N)CCS1
InChIInChI=1S/C15H20N2O4S/c1-3-20-15(18)13-11(2)21-14(12(10-16)4-9-22-13)17-5-7-19-8-6-17/h3-9H2,1-2H3/b13-11-,14-12+
InChIKeyNFKDWWMILYFBQS-HEEUSZRZSA-N
XLogP2.00
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate?
The IUPAC name of ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate (CID 15269492) is ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate.
What is the SMILES notation for ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate?
The canonical SMILES for ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate is CCOC(=O)/C1=C(\C)O/C(N2CCOCC2)=C(/C#N)CCS1.
What is the InChIKey of ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate?
The InChIKey is NFKDWWMILYFBQS-HEEUSZRZSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-3-20-15(18)13-11(2)21-14(12(10-16)4-9-22-13)17-5-7-19-8-6-17/h3-9H2,1-2H3/b13-11-,14-12+.
What are the key properties of ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate?
ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate is sourced from PubChem (CID 15269492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).