(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide

C24H18ClN3O2S — CID 22782163

About (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide (PubChem CID 22782163) has the molecular formula C24H18ClN3O2S and a molecular weight of 447.95 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide
• PubChem CID: 22782163
• Molecular Formula: C24H18ClN3O2S
• Molecular Weight: 447.95 g/mol
• Exact Mass: 447.08
• IUPAC Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc4cccnc34)o2)cc1Cl
• InChI: InChI=1S/C24H18ClN3O2S/c1-15-7-8-17(14-19(15)25)21-11-9-18(30-21)10-12-22(29)28-24(31)27-20-6-2-4-16-5-3-13-26-23(16)20/h2-14H,1H3,(H2,27,28,29,31)/b12-10+
• InChIKey: GTWMXIQNBYOJMQ-ZRDIBKRKSA-N
• XLogP: 5.98
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.95
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide (CID 22782163) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide?

The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc4cccnc34)o2)cc1Cl.

What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide?

The InChIKey is GTWMXIQNBYOJMQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H18ClN3O2S/c1-15-7-8-17(14-19(15)25)21-11-9-18(30-21)10-12-22(29)28-24(31)27-20-6-2-4-16-5-3-13-26-23(16)20/h2-14H,1H3,(H2,27,28,29,31)/b12-10+.

What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide?

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide has a molecular weight of 447.95 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 22782163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).