(E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide

C16H16ClNO2S — CID 18206351

IUPAC(E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
SMILESCc1cccc(OCCNC(=O)/C=C/c2ccc(Cl)s2)c1
InChIInChI=1S/C16H16ClNO2S/c1-12-3-2-4-13(11-12)20-10-9-18-16(19)8-6-14-5-7-15(17)21-14/h2-8,11H,9-10H2,1H3,(H,18,19)/b8-6+
InChIKeyNIEGWPBALQACAR-SOFGYWHQSA-N
MW321.83 g/mol
LogP3.92
Rot. Bonds6

About (E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide

(E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide (PubChem CID 18206351) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
PubChem CID18206351
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
SMILESCc1cccc(OCCNC(=O)/C=C/c2ccc(Cl)s2)c1
InChIInChI=1S/C16H16ClNO2S/c1-12-3-2-4-13(11-12)20-10-9-18-16(19)8-6-14-5-7-15(17)21-14/h2-8,11H,9-10H2,1H3,(H,18,19)/b8-6+
InChIKeyNIEGWPBALQACAR-SOFGYWHQSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(2-methoxy-5-methylphenyl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 9224174
N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 134062147
(E)-3-(4-methoxyphenyl)-N-[3-(3-methylphenoxy)propyl]prop-2-enamide
CID 27039844
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9022616
(E)-3-(furan-2-yl)-N-[3-(3-methylphenoxy)propyl]prop-2-enamide
CID 24533349
2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 26517660
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
(E)-N-[2-(3-bromophenoxy)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 47330638
N-[2-(3-chlorophenoxy)ethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 55716988
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 31368150
5-chloro-N-[2-(3-methylphenoxy)ethyl]furan-2-carboxamide
CID 32754386
(E)-3-(3-methoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 7761266

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide (CID 18206351) is (E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide is Cc1cccc(OCCNC(=O)/C=C/c2ccc(Cl)s2)c1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide?
The InChIKey is NIEGWPBALQACAR-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-12-3-2-4-13(11-12)20-10-9-18-16(19)8-6-14-5-7-15(17)21-14/h2-8,11H,9-10H2,1H3,(H,18,19)/b8-6+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide?
(E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide has a molecular weight of 321.83 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide is sourced from PubChem (CID 18206351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).