(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide

C11H9ClN2OS — CID 6001785

IUPAC(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)s1)C(=O)NC1CC1
InChIInChI=1S/C11H9ClN2OS/c12-10-4-3-9(16-10)5-7(6-13)11(15)14-8-1-2-8/h3-5,8H,1-2H2,(H,14,15)/b7-5+
InChIKeyDXTFYDLPRLZUOV-FNORWQNLSA-N
MW252.73 g/mol
LogP2.59
Rot. Bonds3

About (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide

(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 6001785) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide
PubChem CID6001785
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)s1)C(=O)NC1CC1
InChIInChI=1S/C11H9ClN2OS/c12-10-4-3-9(16-10)5-7(6-13)11(15)14-8-1-2-8/h3-5,8H,1-2H2,(H,14,15)/b7-5+
InChIKeyDXTFYDLPRLZUOV-FNORWQNLSA-N
XLogP2.59
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.59
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)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide (CID 6001785) is (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide is N#C/C(=C\c1ccc(Cl)s1)C(=O)NC1CC1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide?
The InChIKey is DXTFYDLPRLZUOV-FNORWQNLSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c12-10-4-3-9(16-10)5-7(6-13)11(15)14-8-1-2-8/h3-5,8H,1-2H2,(H,14,15)/b7-5+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide?
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 252.73 g/mol, XLogP of 2.59, 3 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)-2-cyano-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 6001785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).