ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate

C24H23N3O5S — CID 23102185

IUPACethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\Nc1ccccc1)SC(=O)/C=C/C(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C24H23N3O5S/c1-3-31-19-12-10-18(11-13-19)26-21(28)14-15-22(29)33-23(20(16-25)24(30)32-4-2)27-17-8-6-5-7-9-17/h5-15,27H,3-4H2,1-2H3,(H,26,28)/b15-14+,23-20+
InChIKeyAKIBLXJZXLAGGW-YVWZXMIMSA-N
MW465.53 g/mol
LogP4.25
Rot. Bonds10

About ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate

ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate (PubChem CID 23102185) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate
PubChem CID23102185
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Nameethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\Nc1ccccc1)SC(=O)/C=C/C(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C24H23N3O5S/c1-3-31-19-12-10-18(11-13-19)26-21(28)14-15-22(29)33-23(20(16-25)24(30)32-4-2)27-17-8-6-5-7-9-17/h5-15,27H,3-4H2,1-2H3,(H,26,28)/b15-14+,23-20+
InChIKeyAKIBLXJZXLAGGW-YVWZXMIMSA-N
XLogP4.25
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate
CID 43836129
ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate
CID 2384659
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 1105528
ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54704706
N-(4-anilinophenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514453

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate (CID 23102185) is ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C(\Nc1ccccc1)SC(=O)/C=C/C(=O)Nc1ccc(OCC)cc1.
What is the InChIKey of ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate?
The InChIKey is AKIBLXJZXLAGGW-YVWZXMIMSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-3-31-19-12-10-18(11-13-19)26-21(28)14-15-22(29)33-23(20(16-25)24(30)32-4-2)27-17-8-6-5-7-9-17/h5-15,27H,3-4H2,1-2H3,(H,26,28)/b15-14+,23-20+.
What are the key properties of ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate?
ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate has a molecular weight of 465.53 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate is sourced from PubChem (CID 23102185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).