(E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide

C12H12N2OS — CID 2167911

IUPAC(E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)NC2CC2)s1
InChIInChI=1S/C12H12N2OS/c1-8-2-5-11(16-8)6-9(7-13)12(15)14-10-3-4-10/h2,5-6,10H,3-4H2,1H3,(H,14,15)/b9-6+
InChIKeyLZZRWMFGEJHKCN-RMKNXTFCSA-N
MW232.31 g/mol
LogP2.24
Rot. Bonds3

About (E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 2167911) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID2167911
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)NC2CC2)s1
InChIInChI=1S/C12H12N2OS/c1-8-2-5-11(16-8)6-9(7-13)12(15)14-10-3-4-10/h2,5-6,10H,3-4H2,1H3,(H,14,15)/b9-6+
InChIKeyLZZRWMFGEJHKCN-RMKNXTFCSA-N
XLogP2.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.24
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-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 2167911) is (E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)NC2CC2)s1.
What is the InChIKey of (E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is LZZRWMFGEJHKCN-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-2-5-11(16-8)6-9(7-13)12(15)14-10-3-4-10/h2,5-6,10H,3-4H2,1H3,(H,14,15)/b9-6+.
What are the key properties of (E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 232.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 2167911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).