(E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

C17H16N2OS — CID 840919

IUPAC(E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(CNC(=O)/C(C#N)=C/c2ccc(C)s2)cc1
InChIInChI=1S/C17H16N2OS/c1-12-3-6-14(7-4-12)11-19-17(20)15(10-18)9-16-8-5-13(2)21-16/h3-9H,11H2,1-2H3,(H,19,20)/b15-9+
InChIKeyHMIZHVIYSXBPEX-OQLLNIDSSA-N
MW296.40 g/mol
LogP3.59
Rot. Bonds4

About (E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 840919) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is (E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID840919
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name(E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(CNC(=O)/C(C#N)=C/c2ccc(C)s2)cc1
InChIInChI=1S/C17H16N2OS/c1-12-3-6-14(7-4-12)11-19-17(20)15(10-18)9-16-8-5-13(2)21-16/h3-9H,11H2,1-2H3,(H,19,20)/b15-9+
InChIKeyHMIZHVIYSXBPEX-OQLLNIDSSA-N
XLogP3.59
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 840919) is (E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(CNC(=O)/C(C#N)=C/c2ccc(C)s2)cc1.
What is the InChIKey of (E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is HMIZHVIYSXBPEX-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-12-3-6-14(7-4-12)11-19-17(20)15(10-18)9-16-8-5-13(2)21-16/h3-9H,11H2,1-2H3,(H,19,20)/b15-9+.
What are the key properties of (E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 296.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(4-methylphenyl)methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 840919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).