ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate

C27H29NO2S — CID 166444877

IUPACethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate
SMILESC=CCC(C(=O)OCC)(c1ccc(SC)cc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO2S/c1-4-20-27(26(29)30-5-2,23-16-18-25(31-3)19-17-23)28(24-14-10-7-11-15-24)21-22-12-8-6-9-13-22/h4,6-19H,1,5,20-21H2,2-3H3
InChIKeyLJRGBHJQDFRBOV-UHFFFAOYSA-N
MW431.60 g/mol
LogP6.45
Rot. Bonds10

About ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate

ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate (PubChem CID 166444877) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate
PubChem CID166444877
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC Nameethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate
SMILESC=CCC(C(=O)OCC)(c1ccc(SC)cc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO2S/c1-4-20-27(26(29)30-5-2,23-16-18-25(31-3)19-17-23)28(24-14-10-7-11-15-24)21-22-12-8-6-9-13-22/h4,6-19H,1,5,20-21H2,2-3H3
InChIKeyLJRGBHJQDFRBOV-UHFFFAOYSA-N
XLogP6.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Glycine, N,2-diphenyl-N-(phenylacetyl)-, ethyl ester
CID 3068543
methyl 2-(N-benzylanilino)-2-(4-fluorophenyl)pent-4-enoate
CID 166444880
2,2,2-trifluoroethyl 2-(N-benzylanilino)-2-phenylpent-4-enoate
CID 166444882
(3S)-3-(4-fluorophenyl)-3-methyl-4-phenylmorpholin-2-one
CID 151290165
3-(4-Fluorophenyl)-3-methyl-4-phenylmorpholin-2-one
CID 151290166
Ethyl 2-{[4-(methylsulfanyl)phenyl]amino}-2-phenylacetate
CID 268133
Methyl cis-1,2,3-tri-phenylaziridine-2-carboxylate
CID 129740968
methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate
CID 132581117
Ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate
CID 134843013
ethyl (2S)-3-phenyl-2-(N-phenylanilino)propanoate
CID 134851956
methyl (E,2S)-2-(N-ethylanilino)-2,5-diphenylpent-4-enoate
CID 134950348
ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
CID 134956611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate?
The IUPAC name of ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate (CID 166444877) is ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate?
The canonical SMILES for ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate is C=CCC(C(=O)OCC)(c1ccc(SC)cc1)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate?
The InChIKey is LJRGBHJQDFRBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-4-20-27(26(29)30-5-2,23-16-18-25(31-3)19-17-23)28(24-14-10-7-11-15-24)21-22-12-8-6-9-13-22/h4,6-19H,1,5,20-21H2,2-3H3.
What are the key properties of ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate?
ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate has a molecular weight of 431.60 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-benzylanilino)-2-(4-methylsulfanylphenyl)pent-4-enoate is sourced from PubChem (CID 166444877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).