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

C₁₁H₉ClN₂OS — CID 6001785

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 CID: 6001785
• Molecular Formula: C₁₁H₉ClN₂OS
• Molecular Weight: 252.73 g/mol
• Exact Mass: 252.01
• IUPAC Name: (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide
• SMILES: N#C/C(=C\c1ccc(Cl)s1)C(=O)NC1CC1
• InChI: 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+
• InChIKey: DXTFYDLPRLZUOV-FNORWQNLSA-N
• XLogP: 2.59
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.73
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 6001785 — identifiers, structure, computed properties (public domain)

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