(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide

C20H15ClIN3O2S — CID 21167746

About (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide (PubChem CID 21167746) has the molecular formula C20H15ClIN3O2S and a molecular weight of 523.78 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide
• PubChem CID: 21167746
• Molecular Formula: C20H15ClIN3O2S
• Molecular Weight: 523.78 g/mol
• Exact Mass: 522.96
• IUPAC Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(I)cn3)o2)cc1Cl
• InChI: InChI=1S/C20H15ClIN3O2S/c1-12-2-3-13(10-16(12)21)17-7-5-15(27-17)6-9-19(26)25-20(28)24-18-8-4-14(22)11-23-18/h2-11H,1H3,(H2,23,24,25,26,28)/b9-6+
• InChIKey: FULMZAQIDUGATQ-RMKNXTFCSA-N
• XLogP: 5.43
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.78
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide (CID 21167746) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(I)cn3)o2)cc1Cl.

What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide?

The InChIKey is FULMZAQIDUGATQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H15ClIN3O2S/c1-12-2-3-13(10-16(12)21)17-7-5-15(27-17)6-9-19(26)25-20(28)24-18-8-4-14(22)11-23-18/h2-11H,1H3,(H2,23,24,25,26,28)/b9-6+.

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide has a molecular weight of 523.78 g/mol, XLogP of 5.43, 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-[(5-iodo-2-pyridinyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 21167746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).