(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C17H16N2O3S — CID 778441

IUPAC(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-21-15-6-5-12(9-16(15)22-2)8-13(10-18)17(20)19-11-14-4-3-7-23-14/h3-9H,11H2,1-2H3,(H,19,20)/b13-8+
InChIKeySKXRMMRKWREEBX-MDWZMJQESA-N
MW328.39 g/mol
LogP2.99
Rot. Bonds6

About (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 778441) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID778441
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCc2cccs2)cc1OC
InChIInChI=1S/C17H16N2O3S/c1-21-15-6-5-12(9-16(15)22-2)8-13(10-18)17(20)19-11-14-4-3-7-23-14/h3-9H,11H2,1-2H3,(H,19,20)/b13-8+
InChIKeySKXRMMRKWREEBX-MDWZMJQESA-N
XLogP2.99
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 778441) is (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)NCc2cccs2)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is SKXRMMRKWREEBX-MDWZMJQESA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-21-15-6-5-12(9-16(15)22-2)8-13(10-18)17(20)19-11-14-4-3-7-23-14/h3-9H,11H2,1-2H3,(H,19,20)/b13-8+.
What are the key properties of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 328.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 778441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).