ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate

C22H22Cl2N2O3S — CID 66748288

IUPACethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCOCC2)c(C#N)c1CCC=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O3S/c1-2-29-22(27)20-16(6-4-3-5-15-7-8-18(23)19(24)13-15)17(14-25)21(30-20)26-9-11-28-12-10-26/h3,5,7-8,13H,2,4,6,9-12H2,1H3
InChIKeyZOCFXJUSCQAYSA-UHFFFAOYSA-N
MW465.40 g/mol
LogP5.59
Rot. Bonds7

About ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate

ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate (PubChem CID 66748288) has the molecular formula C22H22Cl2N2O3S and a molecular weight of 465.40 g/mol. Its IUPAC name is ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate
PubChem CID66748288
Molecular FormulaC22H22Cl2N2O3S
Molecular Weight465.40 g/mol
Exact Mass464.07
IUPAC Nameethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCOCC2)c(C#N)c1CCC=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O3S/c1-2-29-22(27)20-16(6-4-3-5-15-7-8-18(23)19(24)13-15)17(14-25)21(30-20)26-9-11-28-12-10-26/h3,5,7-8,13H,2,4,6,9-12H2,1H3
InChIKeyZOCFXJUSCQAYSA-UHFFFAOYSA-N
XLogP5.59
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate
CID 66748284
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 143838312
CID 89121331
CID 89121331
3-(2-chloro-4-methylphenyl)-4-cyano-N-(2-hydroxyethyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 143838341
5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 86640157
methyl 4-cyano-3-(isoquinolin-7-ylmethyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 66747718
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
ethyl 3-chloro-4-morpholin-4-ylbenzoate
CID 154210360
methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749
4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide
CID 143838338
ethyl 2-acetyl-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
CID 134461219

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate (CID 66748288) is ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate is CCOC(=O)c1sc(N2CCOCC2)c(C#N)c1CCC=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate?
The InChIKey is ZOCFXJUSCQAYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3S/c1-2-29-22(27)20-16(6-4-3-5-15-7-8-18(23)19(24)13-15)17(14-25)21(30-20)26-9-11-28-12-10-26/h3,5,7-8,13H,2,4,6,9-12H2,1H3.
What are the key properties of ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate?
ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate has a molecular weight of 465.40 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate is sourced from PubChem (CID 66748288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).