ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate

C19H15ClN2O2S — CID 5080890

IUPACethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)C(C#N)=CC=C(Sc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O2S/c1-2-24-19(23)15(13-21)8-11-17(14-6-9-16(20)10-7-14)25-18-5-3-4-12-22-18/h3-12H,2H2,1H3
InChIKeyAPPIKBXVELDIMT-UHFFFAOYSA-N
MW370.86 g/mol
LogP4.88
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate

ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate (PubChem CID 5080890) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate
PubChem CID5080890
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Nameethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)C(C#N)=CC=C(Sc1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O2S/c1-2-24-19(23)15(13-21)8-11-17(14-6-9-16(20)10-7-14)25-18-5-3-4-12-22-18/h3-12H,2H2,1H3
InChIKeyAPPIKBXVELDIMT-UHFFFAOYSA-N
XLogP4.88
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate
CID 27276451
ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate
CID 5112594
ethyl 5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 2780227
ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 92908934
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one
CID 6290289
ethyl (Z)-2-cyano-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]prop-2-enoate
CID 177466132
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
ethyl (E)-2-cyano-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 167037200
ethyl 5-(4-chlorophenyl)-2-cyano-5-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dienoate
CID 4986435
ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate
CID 126419157
ethyl 2-[2-[(Z)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 11947703
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate (CID 5080890) is ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate is CCOC(=O)C(C#N)=CC=C(Sc1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate?
The InChIKey is APPIKBXVELDIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c1-2-24-19(23)15(13-21)8-11-17(14-6-9-16(20)10-7-14)25-18-5-3-4-12-22-18/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate?
ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate has a molecular weight of 370.86 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate is sourced from PubChem (CID 5080890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).