(E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

C22H23NO4S — CID 167527742

IUPAC(E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCCOCOc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc2sccc12
InChIInChI=1S/C22H23NO4S/c1-2-26-15-27-20-13-17(14-21-19(20)10-12-28-21)5-8-22(25)23-11-9-16-3-6-18(24)7-4-16/h3-8,10,12-14,24H,2,9,11,15H2,1H3,(H,23,25)/b8-5+
InChIKeyTXEFVXQECWKIBL-VMPITWQZSA-N
MW397.50 g/mol
LogP4.35
Rot. Bonds9

About (E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

(E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 167527742) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID167527742
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCCOCOc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc2sccc12
InChIInChI=1S/C22H23NO4S/c1-2-26-15-27-20-13-17(14-21-19(20)10-12-28-21)5-8-22(25)23-11-9-16-3-6-18(24)7-4-16/h3-8,10,12-14,24H,2,9,11,15H2,1H3,(H,23,25)/b8-5+
InChIKeyTXEFVXQECWKIBL-VMPITWQZSA-N
XLogP4.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxy-3-pent-4-enoxyphenyl)prop-2-enamide
CID 54499503
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9391700
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220
(E)-3-(4-bromophenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 90355915
(E)-3-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9392326
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 124585125
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 8781311
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 91086131
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 26695431
(E)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26594326

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (CID 167527742) is (E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is CCOCOc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc2sccc12.
What is the InChIKey of (E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is TXEFVXQECWKIBL-VMPITWQZSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-2-26-15-27-20-13-17(14-21-19(20)10-12-28-21)5-8-22(25)23-11-9-16-3-6-18(24)7-4-16/h3-8,10,12-14,24H,2,9,11,15H2,1H3,(H,23,25)/b8-5+.
What are the key properties of (E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
(E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 397.50 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(ethoxymethoxy)-1-benzothiophen-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 167527742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).