(E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

C21H14Cl2N2O2S — CID 22778989

About (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 22778989) has the molecular formula C21H14Cl2N2O2S and a molecular weight of 429.33 g/mol. Its IUPAC name is (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 22778989
• Molecular Formula: C21H14Cl2N2O2S
• Molecular Weight: 429.33 g/mol
• Exact Mass: 428.02
• IUPAC Name: (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: N#Cc1c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCC2
• InChI: InChI=1S/C21H14Cl2N2O2S/c22-12-4-7-15(17(23)10-12)18-8-5-13(27-18)6-9-20(26)25-21-16(11-24)14-2-1-3-19(14)28-21/h4-10H,1-3H2,(H,25,26)/b9-6+
• InChIKey: YGXPJGOIBUJOOY-RMKNXTFCSA-N
• XLogP: 6.33
• TPSA: 66.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.33
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 22778989) is (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is N#Cc1c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCC2.

What is the InChIKey of (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is YGXPJGOIBUJOOY-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2S/c22-12-4-7-15(17(23)10-12)18-8-5-13(27-18)6-9-20(26)25-21-16(11-24)14-2-1-3-19(14)28-21/h4-10H,1-3H2,(H,25,26)/b9-6+.

What are the key properties of (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

(E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 429.33 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 22778989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).