dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate

C14H18N2O5S — CID 11120946

IUPACdimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=S1CCC(C#N)=C1N1CCOCC1
InChIInChI=1S/C14H18N2O5S/c1-19-13(17)11(14(18)20-2)22-8-3-10(9-15)12(22)16-4-6-21-7-5-16/h3-8H2,1-2H3
InChIKeyZEQGITZOMCMXBX-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.24
Rot. Bonds3

About dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate

dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate (PubChem CID 11120946) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate
PubChem CID11120946
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Namedimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=S1CCC(C#N)=C1N1CCOCC1
InChIInChI=1S/C14H18N2O5S/c1-19-13(17)11(14(18)20-2)22-8-3-10(9-15)12(22)16-4-6-21-7-5-16/h3-8H2,1-2H3
InChIKeyZEQGITZOMCMXBX-UHFFFAOYSA-N
XLogP0.24
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate
CID 11750786
methyl 4-cyano-2-morpholin-4-ylbenzoate
CID 171037112
methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749
(2-methoxy-1-morpholin-4-yl-2-oxoethylidene)chromium
CID 11175495
4-(methoxymethyl)-6-methyl-2-morpholin-4-yl-5-nitropyridine-3-carbonitrile
CID 3698261
dimethyl (2Z)-3-morpholin-4-ylcycloocta-2,8-diene-1,2-dicarboxylate
CID 2908161
ethyl (2Z,7E)-7-cyano-2-methyl-8-morpholin-4-yl-5,6-dihydro-1,4-oxathiocine-3-carboxylate
CID 15269492
methyl (2E)-2-(2-morpholin-4-yl-4-oxo-1,3-selenazol-5-ylidene)-3-oxopropanoate
CID 12008370
2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168608510
methyl morpholine-4-carboxylate
CID 12575354
methyl 3-methyl-5-morpholin-4-ylthiophene-2-carboxylate
CID 121224668

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate?
The IUPAC name of dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate (CID 11120946) is dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate?
The canonical SMILES for dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate is COC(=O)C(C(=O)OC)=S1CCC(C#N)=C1N1CCOCC1.
What is the InChIKey of dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate?
The InChIKey is ZEQGITZOMCMXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-19-13(17)11(14(18)20-2)22-8-3-10(9-15)12(22)16-4-6-21-7-5-16/h3-8H2,1-2H3.
What are the key properties of dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate?
dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate has a molecular weight of 326.37 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate is sourced from PubChem (CID 11120946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).