ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate

C19H21NO2S — CID 11645580

IUPACethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(Sc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C19H21NO2S/c1-4-22-19(21)13-8-15-6-5-7-18(14-15)23-17-11-9-16(10-12-17)20(2)3/h5-14H,4H2,1-3H3/b13-8+
InChIKeyVCKGIQDURFTHQA-MDWZMJQESA-N
MW327.45 g/mol
LogP4.48
Rot. Bonds6

About ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate

ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate (PubChem CID 11645580) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate
PubChem CID11645580
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Nameethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(Sc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C19H21NO2S/c1-4-22-19(21)13-8-15-6-5-7-18(14-15)23-17-11-9-16(10-12-17)20(2)3/h5-14H,4H2,1-3H3/b13-8+
InChIKeyVCKGIQDURFTHQA-MDWZMJQESA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate
CID 73067185
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9285965

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate (CID 11645580) is ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(Sc2ccc(N(C)C)cc2)c1.
What is the InChIKey of ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate?
The InChIKey is VCKGIQDURFTHQA-MDWZMJQESA-N. The full InChI is InChI=1S/C19H21NO2S/c1-4-22-19(21)13-8-15-6-5-7-18(14-15)23-17-11-9-16(10-12-17)20(2)3/h5-14H,4H2,1-3H3/b13-8+.
What are the key properties of ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate?
ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate has a molecular weight of 327.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]prop-2-enoate is sourced from PubChem (CID 11645580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).