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

C22H26N2O5S — CID 11750786

IUPACdiethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=S1CC(c2ccccc2)C(C#N)=C1N1CCOCC1
InChIInChI=1S/C22H26N2O5S/c1-3-28-21(25)19(22(26)29-4-2)30-15-18(16-8-6-5-7-9-16)17(14-23)20(30)24-10-12-27-13-11-24/h5-9,18H,3-4,10-13,15H2,1-2H3
InChIKeyHRXFBFQBPCIDDC-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.42
Rot. Bonds6

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

diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate (PubChem CID 11750786) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate
PubChem CID11750786
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namediethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=S1CC(c2ccccc2)C(C#N)=C1N1CCOCC1
InChIInChI=1S/C22H26N2O5S/c1-3-28-21(25)19(22(26)29-4-2)30-15-18(16-8-6-5-7-9-16)17(14-23)20(30)24-10-12-27-13-11-24/h5-9,18H,3-4,10-13,15H2,1-2H3
InChIKeyHRXFBFQBPCIDDC-UHFFFAOYSA-N
XLogP2.42
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.42
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

ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 12794972
ethyl 6-benzoyl-4-cyano-5-methyl-3-morpholin-4-yl-2,5-dihydrothiopyran-6-carboxylate
CID 15898951
ethyl (4R)-5-cyano-2-methyl-4-phenyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7343900
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
dimethyl 2-(4-cyano-5-morpholin-4-yl-2,3-dihydrothiophen-1-ylidene)propanedioate
CID 11120946
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 3-morpholin-4-yl-1,1-dioxo-1-benzothiophene-2-carboxylate
CID 16767308
ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate
CID 4885981
ethyl (3R,5R)-1-methyl-4-oxo-5-phenylpiperidine-3-carboxylate
CID 92859017
ethyl 6-amino-5-cyano-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4238786
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid
CID 168645872

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate?
The IUPAC name of diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate (CID 11750786) is diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=S1CC(c2ccccc2)C(C#N)=C1N1CCOCC1.
What is the InChIKey of diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate?
The InChIKey is HRXFBFQBPCIDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-3-28-21(25)19(22(26)29-4-2)30-15-18(16-8-6-5-7-9-16)17(14-23)20(30)24-10-12-27-13-11-24/h5-9,18H,3-4,10-13,15H2,1-2H3.
What are the key properties of diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate?
diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate has a molecular weight of 430.53 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-cyano-5-morpholin-4-yl-3-phenyl-2,3-dihydrothiophen-1-ylidene)propanedioate is sourced from PubChem (CID 11750786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).