(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

C18H21NO3S — CID 9022616

IUPAC(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCCOc1ccc(OCCNC(=O)/C=C/c2ccc(C)s2)cc1
InChIInChI=1S/C18H21NO3S/c1-3-21-15-5-7-16(8-6-15)22-13-12-19-18(20)11-10-17-9-4-14(2)23-17/h4-11H,3,12-13H2,1-2H3,(H,19,20)/b11-10+
InChIKeyCOUSPUQRWQWAKP-ZHACJKMWSA-N
MW331.44 g/mol
LogP3.66
Rot. Bonds8

About (E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 9022616) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID9022616
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCCOc1ccc(OCCNC(=O)/C=C/c2ccc(C)s2)cc1
InChIInChI=1S/C18H21NO3S/c1-3-21-15-5-7-16(8-6-15)22-13-12-19-18(20)11-10-17-9-4-14(2)23-17/h4-11H,3,12-13H2,1-2H3,(H,19,20)/b11-10+
InChIKeyCOUSPUQRWQWAKP-ZHACJKMWSA-N
XLogP3.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 43389925
(2S)-2-(4-ethoxyphenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]propanehydrazide
CID 9428471
methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 47109403
(E)-3-(2-ethoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 9366008
4-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]ethoxy]-N-hydroxybenzamide
CID 87108893
(E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 18206351
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9022525
(E)-N-(2-ethylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 115612726
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 40728169
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
N-(2-acetamidoethyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 76857065
(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 102914905

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 9022616) is (E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is CCOc1ccc(OCCNC(=O)/C=C/c2ccc(C)s2)cc1.
What is the InChIKey of (E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is COUSPUQRWQWAKP-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-21-15-5-7-16(8-6-15)22-13-12-19-18(20)11-10-17-9-4-14(2)23-17/h4-11H,3,12-13H2,1-2H3,(H,19,20)/b11-10+.
What are the key properties of (E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 331.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 9022616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).