3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide

C26H18Cl2N2O2S — CID 5217579

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide (PubChem CID 5217579) has the molecular formula C26H18Cl2N2O2S and a molecular weight of 493.42 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide
• PubChem CID: 5217579
• Molecular Formula: C26H18Cl2N2O2S
• Molecular Weight: 493.42 g/mol
• Exact Mass: 492.05
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc2c3c(cccc13)CC2
• InChI: InChI=1S/C26H18Cl2N2O2S/c27-20-6-2-5-19(25(20)28)22-13-10-17(32-22)11-14-23(31)30-26(33)29-21-12-9-16-8-7-15-3-1-4-18(21)24(15)16/h1-6,9-14H,7-8H2,(H2,29,30,31,33)
• InChIKey: CLGXKNFYUWBHPL-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 54.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.42
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide (CID 5217579) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccc2c3c(cccc13)CC2.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide?

The InChIKey is CLGXKNFYUWBHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N2O2S/c27-20-6-2-5-19(25(20)28)22-13-10-17(32-22)11-14-23(31)30-26(33)29-21-12-9-16-8-7-15-3-1-4-18(21)24(15)16/h1-6,9-14H,7-8H2,(H2,29,30,31,33).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide has a molecular weight of 493.42 g/mol, XLogP of 7.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 5217579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).