[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate

C24H29NO5S — CID 3876448

IUPAC[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCCOc1ccc(CCNC(=O)COC(=O)C=Cc2ccc(SC)cc2)cc1OCC
InChIInChI=1S/C24H29NO5S/c1-4-28-21-12-8-19(16-22(21)29-5-2)14-15-25-23(26)17-30-24(27)13-9-18-6-10-20(31-3)11-7-18/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,25,26)
InChIKeyCSGQGRGFAYPSLO-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.12
Rot. Bonds12

About [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate

[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 3876448) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID3876448
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCCOc1ccc(CCNC(=O)COC(=O)C=Cc2ccc(SC)cc2)cc1OCC
InChIInChI=1S/C24H29NO5S/c1-4-28-21-12-8-19(16-22(21)29-5-2)14-15-25-23(26)17-30-24(27)13-9-18-6-10-20(31-3)11-7-18/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,25,26)
InChIKeyCSGQGRGFAYPSLO-UHFFFAOYSA-N
XLogP4.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3971921
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253446
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753361
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
(E)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 86950665
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 8781311
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766460
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 35963987
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 76858235
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7758203

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate (CID 3876448) is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate is CCOc1ccc(CCNC(=O)COC(=O)C=Cc2ccc(SC)cc2)cc1OCC.
What is the InChIKey of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is CSGQGRGFAYPSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-4-28-21-12-8-19(16-22(21)29-5-2)14-15-25-23(26)17-30-24(27)13-9-18-6-10-20(31-3)11-7-18/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,25,26).
What are the key properties of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 443.57 g/mol, XLogP of 4.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 3876448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).